(3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 617584
• 分子式: C18H20ClFN2O3
• 平均质量: 366.8144032
• 单一同位素质量: 366.11464841
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C18H20ClFN2O3/c19-14-5-12(3-4-15(14)20)6-21-8-13-16(23)22(7-11-1-2-11)10-18(13,9-21)17(24)25/h3-5,11,13H,1-2,6-10H2,(H,24,25)/t13-,18-/m0/s1
• InChIKey: ABKDYOFUIRMHOG-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(3-chloro-4-fluorobenzyl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.188916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68566763
• LogD (pH = 7.4): -0.7322293
• Log P: -0.6858993
• 摩尔折射率: 90.9067 cm^3
• 极化性: 35.158203 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5