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

• ChemBase编号: 633849
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c([nH]c2c1cccc2)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)cccc2
• InChI: InChI=1S/C19H23N3O/c1-2-22(19(23)15-12-13-7-8-14(15)11-13)10-9-18-20-16-5-3-4-6-17(16)21-18/h3-8,13-15H,2,9-12H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
• InChIKey: PHCHWZZUPNXFNX-QLFBSQMISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2854779
• LogD (pH = 7.4): 2.5082624
• Log P: 2.5121064
• 摩尔折射率: 91.5702 cm^3
• 极化性: 36.276073 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: 2.97
• LOG S: -3.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5