(3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 793251
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-22-18(25)15-7-5-14(6-8-15)9-23-10-17-11-24(19(26)16-3-2-4-16)13-21(17,12-23)20(27)28/h5-8,16-17H,2-4,9-13H2,1H3,(H,22,25)(H,27,28)/t17-,21-/m0/s1
• InChIKey: HSYAPRPKMTYDSG-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-{4-[(methylamino)carbonyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.243849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0345292
• LogD (pH = 7.4): -2.0393913
• Log P: -2.0333571
• 摩尔折射率: 104.5168 cm^3
• 极化性: 40.034904 Å^3

Provided by Chembridge

• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.57