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

• ChemBase编号: 174687
• 分子式: C26H33ClN2O7
• 平均质量: 521.00242
• 单一同位素质量: 520.19762909
• SMILES: c1(c(cc2c(c1)C[C@@H](N(C2)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(=O)OC)C)C(=O)O)OC)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@@H]1C(=O)O)OC)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C26H32N2O7.ClH/c1-16(27-20(26(32)35-4)11-10-17-8-6-5-7-9-17)24(29)28-15-19-14-23(34-3)22(33-2)13-18(19)12-21(28)25(30)31;/h5-9,13-14,16,20-21,27H,10-12,15H2,1-4H3,(H,30,31);1H/t16-,20-,21+;/m0./s1
• InChIKey: QGAMJBPJKREJGZ-YVJLIMIGSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-2-[(2S)-2-{[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: (3R)-6,7-dimethoxy-2-[(2S)-2-{[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride
• 别名: [3S-[2-(S),3S]]-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[2-[[1-(methoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-3-isoquinolinecarboxylic Acid Hydrochloride; Moexipril Methyl Ester Analog Hydrochloride Salt

登记号

• PubChem SID: 164230597
• PubChem CID: 71750761

理论计算性质

• Acid pKa: 3.4623265
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.80408466
• LogD (pH = 7.4): -0.4382291
• Log P: 1.1449585
• 摩尔折射率: 128.1336 cm^3
• 极化性: 50.374603 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Pink Solid
• 熔点: 139-141°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M485345

An impurity of Moexipril (M485350).

参考文献

• Klutchko, S., et al.: J. Med. Chem., 24, 104 (1981)