(1R,2R,4R)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 488967
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H25N3O/c1-3-23(20(24)16-12-14-5-6-15(16)11-14)9-8-19-21-17-7-4-13(2)10-18(17)22-19/h4-7,10,14-16H,3,8-9,11-12H2,1-2H3,(H,21,22)/t14-,15+,16-/m1/s1
• InChIKey: PAHAGJQYSAHSCK-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5855167
• LogD (pH = 7.4): 3.015362
• Log P: 3.0255277
• 摩尔折射率: 96.6114 cm^3
• 极化性: 38.04015 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5