(3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase编号: 629596
• 分子式: C15H17ClF3N3O
• 平均质量: 347.7631896
• 单一同位素质量: 347.10122452
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H17ClF3N3O/c1-21-5-4-9-7-22(8-13(9)21)14(23)20-12-6-10(15(17,18)19)2-3-11(12)16/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,20,23)/t9-,13+/m0/s1
• InChIKey: PKVPOBYTIROPNL-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC传统名: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• 别名: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.943358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.14415462
• LogD (pH = 7.4): 1.5957268
• Log P: 2.779293
• 摩尔折射率: 83.4401 cm^3
• 极化性: 30.545734 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2