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

• ChemBase编号: 624675
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@]12(CN(C(=O)Cn3c(nc4c3cccc4)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cn1c(C)nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-20-15-5-3-4-6-16(15)23(13)10-17(24)22-9-14-7-8-21(2)11-19(14,12-22)18(25)26/h3-6,14H,7-12H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: UGZLFSPOGKQKKF-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3422837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9827669
• LogD (pH = 7.4): -2.3672287
• Log P: -2.3671212
• 摩尔折射率: 96.3755 cm^3
• 极化性: 38.45233 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3