(1R,2R,4R)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 791710
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C20H24N2O2/c23-19-6-3-9-22(19)13-17-5-2-1-4-16(17)12-21-20(24)18-11-14-7-8-15(18)10-14/h1-2,4-5,7-8,14-15,18H,3,6,9-13H2,(H,21,24)/t14-,15+,18-/m1/s1
• InChIKey: RABWMSYQAMFADW-RVKKMQEKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.605159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7304789
• LogD (pH = 7.4): 1.7304791
• Log P: 1.7304791
• 摩尔折射率: 94.6972 cm^3
• 极化性: 36.09067 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5