(1R,2R,4R)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 668345
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1cn(c(c1C)C)CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Cc1c(C)ncn1CCNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H21N3O/c1-10-11(2)18(9-17-10)6-5-16-15(19)14-8-12-3-4-13(14)7-12/h3-4,9,12-14H,5-8H2,1-2H3,(H,16,19)/t12-,13+,14-/m1/s1
• InChIKey: AOLLEVYLULASQK-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.759304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11404999
• LogD (pH = 7.4): 0.68330544
• Log P: 0.84857035
• 摩尔折射率: 76.0571 cm^3
• 极化性: 28.594826 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4