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

• ChemBase编号: 378691
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc2c(OCO2)cc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O3/c25-22(19-9-15-3-5-18(19)8-15)24(13-17-2-1-7-23-11-17)12-16-4-6-20-21(10-16)27-14-26-20/h1-7,10-11,15,18-19H,8-9,12-14H2/t15-,18+,19-/m1/s1
• InChIKey: DDPUINPCFAAPMT-AYOQOUSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6166325
• LogD (pH = 7.4): 2.6878858
• Log P: 2.6888952
• 摩尔折射率: 102.1073 cm^3
• 极化性: 39.404568 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.25
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5