(3aR,6aR)-2-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 460739
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H29N5OS/c1-22-15(9-21-17(22)25-2)8-20-16(24)18-11-19-7-13(18)10-23(12-18)14-5-3-4-6-14/h9,13-14,19H,3-8,10-12H2,1-2H3,(H,20,24)/t13-,18-/m1/s1
• InChIKey: IQVGFRLHZSLOJS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.640768
• LogD (pH = 7.4): -3.9271927
• Log P: 0.8975714
• 摩尔折射率: 102.0689 cm^3
• 极化性: 39.825397 Å^3
• 极化表面积: 62.19 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: 1.19
• LOG S: -2.87
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5