(3ar,6ar)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 479485
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: [C@]12(C(=O)NCc3nc(cs3)c3ccc(cc3)F)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4OS/c18-13-3-1-11(2-4-13)14-8-24-15(22-14)7-21-16(23)17-9-19-5-12(17)6-20-10-17/h1-4,8,12,19-20H,5-7,9-10H2,(H,21,23)/t12-,17-
• InChIKey: IQYXIGVMJZUXTR-QASKLWRZSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.778663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.3345265
• LogD (pH = 7.4): -3.496455
• Log P: 0.72988415
• 摩尔折射率: 89.9158 cm^3
• 极化性: 36.244854 Å^3
• 极化表面积: 66.05 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: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4