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

• ChemBase编号: 473759
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cccc(c1F)F)C1CC1
• InChI: InChI=1S/C18H21F2N3O2/c19-14-3-1-2-12(15(14)20)6-22-17(25)18-9-21-7-13(18)8-23(10-18)16(24)11-4-5-11/h1-3,11,13,21H,4-10H2,(H,22,25)/t13-,18-/m1/s1
• InChIKey: ZMNBYLHSNBEZAM-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7361002
• LogD (pH = 7.4): -2.3309057
• Log P: 0.49728966
• 摩尔折射率: 87.7977 cm^3
• 极化性: 33.612072 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4