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

• ChemBase编号: 632337
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: [C@]12(CN(C(=O)CSc3cc(OC)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-19-7-6-13-9-20(12-18(13,11-19)17(22)23)16(21)10-25-15-5-3-4-14(8-15)24-2/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: DATPYYFDYHADGE-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1381643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8210114
• LogD (pH = 7.4): -1.8246453
• Log P: -1.8200867
• 摩尔折射率: 97.4973 cm^3
• 极化性: 37.964928 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5