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

• ChemBase编号: 786206
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O2/c22-17(23)18-12-20(9-14-5-7-19-8-6-14)10-15(18)11-21(13-18)16-3-1-2-4-16/h5-8,15-16H,1-4,9-13H2,(H,22,23)/t15-,18-/m1/s1
• InChIKey: CITSHNDBKOODDE-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.55676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4068537
• LogD (pH = 7.4): -1.7714382
• Log P: -1.4282104
• 摩尔折射率: 88.5266 cm^3
• 极化性: 34.743435 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.69
• LOG S: -3.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4