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

• ChemBase编号: 601802
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]cc(c(=O)c1C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-12-6-21-16(13(2)17(12)24)9-22-7-15-8-23(18(25)14-4-3-5-14)11-20(15,10-22)19(26)27/h6,14-15H,3-5,7-11H2,1-2H3,(H,21,24)(H,26,27)/t15-,20-/m0/s1
• InChIKey: QZKHUWNMDUCYIZ-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-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: 3.3034256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.08642
• LogD (pH = 7.4): -2.1293633
• Log P: -2.0861895
• 摩尔折射率: 101.3612 cm^3
• 极化性: 38.66546 Å^3
• 极化表面积: 89.95 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: 1.11
• LOG S: -2.87
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4