(1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 484393
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: [C@]1(C([C@@H](C(=O)NC)CC1)(C)C)(C(=O)N(Cc1ncc[nH]1)C)C
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H26N4O2/c1-15(2)11(13(21)17-4)6-7-16(15,3)14(22)20(5)10-12-18-8-9-19-12/h8-9,11H,6-7,10H2,1-5H3,(H,17,21)(H,18,19)/t11-,16+/m1/s1
• InChIKey: UJASHWMXJBZTIW-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1-(1H-imidazol-2-ylmethyl)-N1,1,2,N2,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~1~-(1H-imidazol-2-ylmethyl)-N~1~,N~3~,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.607055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.082661286
• LogD (pH = 7.4): 0.5230035
• Log P: 0.5477254
• 摩尔折射率: 84.2384 cm^3
• 极化性: 32.785046 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.57
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4