(3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 667865
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-17(25)19-12-22(9-14-5-7-20-8-6-14)10-15(19)11-23(13-19)18(26)21-16-3-1-2-4-16/h5-8,15-16H,1-4,9-13H2,(H,21,26)(H,24,25)/t15-,19-/m1/s1
• InChIKey: IIOUKJIRTZNPRH-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(cyclopentylamino)carbonyl]-5-(4-pyridinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0570319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3089063
• LogD (pH = 7.4): -2.3138318
• Log P: -2.3052325
• 摩尔折射率: 96.3712 cm^3
• 极化性: 37.434788 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.5
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4