(3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 499216
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nccc3)SC)C1)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)CC(C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3S/c1-12(2)7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-5-4-6-19-15(14)25-3/h4-6,12-13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: WAKLJAZMOGTFIJ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-isobutyl-5-{[2-(methylthio)pyridin-3-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1529105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95508593
• LogD (pH = 7.4): -0.9539882
• Log P: -0.9536694
• 摩尔折射率: 99.2591 cm^3
• 极化性: 38.031834 Å^3
• 极化表面积: 73.74 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: 1.74
• LOG S: -3.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5