(3aS,6aS)-N-(2,4-difluorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carboxamide

• ChemBase编号: 774175
• 分子式: C18H21F2N5O
• 平均质量: 361.3890464
• 单一同位素质量: 361.17141676
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)F)C[C@H]2N(Cc3n(ccn3)C)CC[C@H]2C1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@@H]2[C@H](C1)CCN2Cc1nccn1C
• InChI: InChI=1S/C18H21F2N5O/c1-23-7-5-21-17(23)11-24-6-4-12-9-25(10-16(12)24)18(26)22-15-3-2-13(19)8-14(15)20/h2-3,5,7-8,12,16H,4,6,9-11H2,1H3,(H,22,26)/t12-,16+/m0/s1
• InChIKey: ILRYWTDBGZKGSO-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-(2,4-difluorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carboxamide
• IUPAC传统名: (3aS,6aS)-N-(2,4-difluorophenyl)-1-[(1-methylimidazol-2-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
• 别名: (3aS,6aS)-N-(2,4-difluorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.522805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19448371
• LogD (pH = 7.4): 1.3711703
• Log P: 1.4856493
• 摩尔折射率: 94.8855 cm^3
• 极化性: 35.04693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3