(3aR,6aR)-2-(4-chloro-3-fluorobenzoyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 612544
• 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)c1cc(c(cc1)Cl)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClFN2O4/c1-25-5-4-20-7-12-8-21(10-17(12,9-20)16(23)24)15(22)11-2-3-13(18)14(19)6-11/h2-3,6,12H,4-5,7-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: DXXFAEAQMJMPFN-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9988358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.503649
• LogD (pH = 7.4): -1.5072329
• Log P: -1.5030036
• 摩尔折射率: 90.6641 cm^3
• 极化性: 34.59236 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: 1.18
• LOG S: -2.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5