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

• ChemBase编号: 558891
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O)Cc1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-17-8-7-14-9-18(12-16(14,11-17)15(19)20)23(21,22)10-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,19,20)/t14-,16-/m0/s1
• InChIKey: JEKUHJPWLPCFHD-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1335845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2806928
• LogD (pH = 7.4): -2.303699
• Log P: -2.2803369
• 摩尔折射率: 86.9661 cm^3
• 极化性: 34.67212 Å^3
• 极化表面积: 77.92 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: 1.96
• LOG S: -5.41
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3