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

• ChemBase编号: 660649
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-5-4-8-18(22-15)9-10-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)16-6-2-3-7-16/h4-5,8,16-17H,2-3,6-7,9-14H2,1H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: PQZUZVQOKHASDQ-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.33
• 极化表面积: 73.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.2080245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4656916
• LogD (pH = 7.4): -1.4359821
• Log P: -1.4335425
• 摩尔折射率: 101.7545 cm^3
• 极化性: 39.8138 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5