(1R,2R,4R)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 731125
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)[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)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N3O2/c21-16(13-8-10-5-6-11(13)7-10)18-9-15-19-14-4-2-1-3-12(14)17(22)20-15/h1-6,10-11,13H,7-9H2,(H,18,21)(H,19,20,22)/t10-,11+,13-/m1/s1
• InChIKey: XQVSQSQONJHEMS-NTZNESFSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.653211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.085015
• LogD (pH = 7.4): 1.0833906
• Log P: 1.0854814
• 摩尔折射率: 85.2062 cm^3
• 极化性: 31.072329 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -3.5
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3