(3aR,6aR)-2-cyclopentyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 733957
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-7-21-17(14(2)18(13)24)10-22-8-15-9-23(16-5-3-4-6-16)12-20(15,11-22)19(25)26/h7,15-16H,3-6,8-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m1/s1
• InChIKey: FOEOIFPTULGSMF-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7225442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1671808
• LogD (pH = 7.4): -1.2346911
• Log P: -1.1937987
• 摩尔折射率: 101.503 cm^3
• 极化性: 38.94733 Å^3
• 极化表面积: 72.88 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: 2.27
• LOG S: -5.83
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4