(3aS,7aR)-5-methyl-2-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 640634
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@]12(CN(C(=O)CCN3C(=O)c4c(C3)cccc4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCN1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-21-8-6-15-11-23(13-20(15,12-21)19(26)27)17(24)7-9-22-10-14-4-2-3-5-16(14)18(22)25/h2-5,15H,6-13H2,1H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: VQHTZAMDKHMSAB-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1713223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6940553
• LogD (pH = 7.4): -2.6975672
• Log P: -2.693046
• 摩尔折射率: 100.2534 cm^3
• 极化性: 38.200943 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.42
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4