(1R,2R,4R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 371016
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1cnccc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1cccnc1
• InChI: InChI=1S/C22H24N2O2/c1-26-21-7-3-2-6-19(21)15-24(14-17-5-4-10-23-13-17)22(25)20-12-16-8-9-18(20)11-16/h2-10,13,16,18,20H,11-12,14-15H2,1H3/t16-,18+,20-/m1/s1
• InChIKey: MHDPJVSEMRKJSR-IMFGXOCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8357277
• LogD (pH = 7.4): 2.906981
• Log P: 2.9079905
• 摩尔折射率: 102.8036 cm^3
• 极化性: 39.465538 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6