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

• ChemBase编号: 475485
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C(CC)CC)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CCC(N(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H27NO3/c1-3-17(4-2)22(21(23)18-10-14-5-7-16(18)9-14)12-15-6-8-19-20(11-15)25-13-24-19/h5-8,11,14,16-18H,3-4,9-10,12-13H2,1-2H3/t14-,16+,18-/m1/s1
• InChIKey: JLHJUSZBWDPXIJ-UWWQBHOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)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): 4.0005155
• LogD (pH = 7.4): 4.000522
• Log P: 4.000522
• 摩尔折射率: 97.867 cm^3
• 极化性: 38.07776 Å^3
• 极化表面积: 38.77 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: 3.73
• LOG S: -4.87
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6