(3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 670186
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1c(ccs1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1sccc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-6-7-25-16(13)10-20-8-15-9-21(12-19(15,11-20)18(23)24)17(22)14-4-2-3-5-14/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: HDNQPFZPBJCBDJ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(3-methyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9990973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24673003
• LogD (pH = 7.4): -0.23723075
• Log P: -0.23650864
• 摩尔折射率: 97.0738 cm^3
• 极化性: 37.614048 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: 2.72
• LOG S: -4.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4