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

• ChemBase编号: 460347
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: [C@]12(CN(C(=O)CCc3cscc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C16H22N2O3S/c1-17-6-4-13-8-18(11-16(13,10-17)15(20)21)14(19)3-2-12-5-7-22-9-12/h5,7,9,13H,2-4,6,8,10-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: MLRVSFHUSXOFCD-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.889881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5991565
• LogD (pH = 7.4): -1.5957116
• Log P: -1.5927292
• 摩尔折射率: 85.0574 cm^3
• 极化性: 32.91176 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4