(2S,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate

• ChemBase编号: 159704
• 分子式: C28H44N2O11
• 平均质量: 584.65576
• 单一同位素质量: 584.29451024
• SMILES: [C@H]12CCCC[C@H]1C[C@H](N2C(=O)[C@@H](N[C@@H](CCC)C(=O)OCC)C)C(=O)O[C@@H]1OC([C@H](C([C@H]1O)O)O)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)[C@@H]2C[C@H]3[C@@H](N2C(=O)[C@@H](N[C@H](C(=O)OCC)CCC)C)CCCC3)[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C28H44N2O11/c1-5-10-17(25(35)38-7-3)29-15(4)24(34)30-18-12-9-8-11-16(18)14-19(30)26(36)41-28-22(33)20(31)21(32)23(40-28)27(37)39-13-6-2/h6,15-23,28-29,31-33H,2,5,7-14H2,1,3-4H3/t15-,16-,17-,18-,19-,20?,21-,22-,23?,28-/m0/s1
• InChIKey: PCQFCTKVOYDYGZ-RUNLZLLGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylate
• IUPAC传统名: (2S,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydroindole-2-carboxylate
• 别名: Allyl-perindopril Acyl-D-glucuronate

登记号

• PubChem SID: 162253839
• PubChem CID: 71313105

理论计算性质

• Acid pKa: 12.161948
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.0348268
• LogD (pH = 7.4): 1.3157438
• Log P: 1.3208196
• 摩尔折射率: 141.9232 cm^3
• 极化性: 57.665386 Å^3
• 极化表面积: 181.16 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid