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

• ChemBase编号: 776008
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: [C@]12(C(=O)NCc3ccc(n4c(ncc4)C)cc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H23N5O/c1-13-21-6-7-23(13)16-4-2-14(3-5-16)8-22-17(24)18-11-19-9-15(18)10-20-12-18/h2-7,15,19-20H,8-12H2,1H3,(H,22,24)/t15-,18-
• InChIKey: HOKVMRLQXQXLJF-RZDIXWSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.308215
• LogD (pH = 7.4): -4.652607
• Log P: -0.2916235
• 摩尔折射率: 102.7889 cm^3
• 极化性: 36.71307 Å^3
• 极化表面积: 70.98 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: 0.46
• LOG S: -1.97
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4