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

• ChemBase编号: 357450
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H23ClN2O3/c20-16-7-2-1-4-14(16)8-21-9-15-10-22(17(23)13-5-3-6-13)12-19(15,11-21)18(24)25/h1-2,4,7,13,15H,3,5-6,8-12H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: KKSLMOUTBOLKOE-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2-chlorophenyl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-chlorophenyl)methyl]-5-cyclobutanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-chlorobenzyl)-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3887641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5012855
• LogD (pH = 7.4): -0.5202954
• Log P: -0.50000334
• 摩尔折射率: 95.3465 cm^3
• 极化性: 37.228184 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4