(2S,3S,4S,5R,6S)-6-[(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 174690
• 分子式: C33H42N2O13
• 平均质量: 674.69218
• 单一同位素质量: 674.26868941
• SMILES: c1(c(cc2c(c1)C[C@H](N(C2)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(=O)OCC)C)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)OC)OC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)OC)C)CCc1ccccc1
• InChI: InChI=1S/C33H42N2O13/c1-5-46-31(42)21(12-11-18-9-7-6-8-10-18)34-17(2)29(39)35-16-20-15-24(45-4)23(44-3)14-19(20)13-22(35)32(43)48-33-27(38)25(36)26(37)28(47-33)30(40)41/h6-10,14-15,17,21-22,25-28,33-34,36-38H,5,11-13,16H2,1-4H3,(H,40,41)/t17-,21-,22-,25-,26-,27+,28-,33-/m0/s1
• InChIKey: CAVNCSPOUPHBCE-ZFMMTTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylate β-D-Glucopyranuronic Acid; Moexipril Acyl-β-D-glucuronide

登记号

• PubChem SID: 164230600
• PubChem CID: 71750766

理论计算性质

• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• Acid pKa: 3.1435177
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -1.033375
• LogD (pH = 7.4): -2.0963178
• Log P: -0.6474011
• 摩尔折射率: 165.1808 cm^3
• 极化性: 66.0385 Å^3
• 极化表面积: 210.62 Å^2

详细说明

Toronto Research Chemicals - M485355

Metabolite II of Moexipril.