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

• ChemBase编号: 684541
• 分子式: C17H20ClFN2O4
• 平均质量: 370.8031032
• 单一同位素质量: 370.10956303
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClFN2O4/c1-25-8-15(22)21-7-12-6-20(9-17(12,10-21)16(23)24)5-11-2-3-13(18)14(19)4-11/h2-4,12H,5-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: JXVPLOXWBGQAAH-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1583512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7493769
• LogD (pH = 7.4): -1.8271289
• Log P: -1.7507339
• 摩尔折射率: 90.0161 cm^3
• 极化性: 34.78843 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5