(3aR,6aR)-N-[(2,3-difluorophenyl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 715333
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O3/c1-25-8-14(23)22-7-12-6-20-9-17(12,10-22)16(24)21-5-11-3-2-4-13(18)15(11)19/h2-4,12,20H,5-10H2,1H3,(H,21,24)/t12-,17-/m1/s1
• InChIKey: AFNIPXUFQRUPOY-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(2,3-difluorophenyl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(2,3-difluorophenyl)methyl]-2-(2-methoxyacetyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(2,3-difluorobenzyl)-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.974473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6900177
• LogD (pH = 7.4): -3.2848217
• Log P: -0.4566281
• 摩尔折射率: 86.8519 cm^3
• 极化性: 33.24389 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5