(1R,2R,4R)-N-[2-(1H-indol-1-yl)ethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 823273
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H22N2O/c1-20(19(22)17-13-14-6-7-16(17)12-14)10-11-21-9-8-15-4-2-3-5-18(15)21/h2-9,14,16-17H,10-13H2,1H3/t14-,16+,17-/m1/s1
• InChIKey: IDOUDUVHSPEDQL-HYVNUMGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9585462
• LogD (pH = 7.4): 2.9585469
• Log P: 2.9585469
• 摩尔折射率: 89.3443 cm^3
• 极化性: 35.345833 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.19
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4