(3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 624704
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C18H26N4O2S/c1-3-14-15(25-11(2)21-14)7-20-17(24)18-9-19-6-13(18)8-22(10-18)16(23)12-4-5-12/h12-13,19H,3-10H2,1-2H3,(H,20,24)/t13-,18-/m1/s1
• InChIKey: AVPWWOKTQIMFOK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2766678
• LogD (pH = 7.4): -2.8701267
• Log P: -0.04191127
• 摩尔折射率: 96.0165 cm^3
• 极化性: 37.362766 Å^3
• 极化表面积: 74.33 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: 1.97
• LOG S: -3.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5