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

• ChemBase编号: 753877
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CCN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O2/c1-15-4-2-7-18(21-15)8-9-22-11-17-12-23(10-16-5-3-6-16)14-20(17,13-22)19(24)25/h2,4,7,16-17H,3,5-6,8-14H2,1H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: YWMINAZFJGOMDC-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6030376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4457414
• LogD (pH = 7.4): -1.6766466
• Log P: -1.1346254
• 摩尔折射率: 97.4251 cm^3
• 极化性: 38.276127 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6