(1R,2S,4R)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 586242
• 分子式: C25H36N2O
• 平均质量: 380.56614
• 单一同位素质量: 380.28276378
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H36N2O/c1-3-27(25(28)24-17-21-8-9-23(24)16-21)18-20-10-13-26(14-11-20)15-12-22-7-5-4-6-19(22)2/h4-9,20-21,23-24H,3,10-18H2,1-2H3/t21-,23+,24+/m1/s1
• InChIKey: BBHIAXAFQLZPLU-NHTMILBNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8854811
• LogD (pH = 7.4): 2.324392
• Log P: 4.2051587
• 摩尔折射率: 118.6986 cm^3
• 极化性: 45.50609 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6