(3aR,6aR)-2-cyclopentyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 343748
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1ccncc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C20H27N3O3/c24-18(6-5-15-7-9-21-10-8-15)23-12-16-11-22(17-3-1-2-4-17)13-20(16,14-23)19(25)26/h7-10,16-17H,1-6,11-14H2,(H,25,26)/t16-,20-/m1/s1
• InChIKey: MPZOYPLGLRVWGC-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[3-(pyridin-4-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[3-(4-pyridinyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2420392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7595562
• LogD (pH = 7.4): -1.642789
• Log P: -1.641613
• 摩尔折射率: 97.5081 cm^3
• 极化性: 38.12525 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: 1.83
• LOG S: -2.07
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5