(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 433840
• 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)c1nc(ccc1)C)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-14-6-5-9-17(21-14)18(24)23-11-15-10-22(16-7-3-2-4-8-16)12-20(15,13-23)19(25)26/h5-6,9,15-16H,2-4,7-8,10-13H2,1H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: JRPGCRXGYKKCQU-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.225656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1058642
• LogD (pH = 7.4): -1.1039898
• Log P: -1.1040059
• 摩尔折射率: 97.6762 cm^3
• 极化性: 37.845165 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3