N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-cyclobutaneamidobenzamide

• ChemBase编号: 669141
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H24N2O2/c22-18(13-2-1-3-13)20-16-8-6-14(7-9-16)19(23)21-17-11-12-4-5-15(17)10-12/h6-9,12-13,15,17H,1-5,10-11H2,(H,20,22)(H,21,23)/t12-,15+,17+/m0/s1
• InChIKey: XZGWPETXOLUOAP-XGWLTEMNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-cyclobutaneamidobenzamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-cyclobutaneamidobenzamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-4-[(cyclobutylcarbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.45166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.052605
• LogD (pH = 7.4): 3.052605
• Log P: 3.0526054
• 摩尔折射率: 90.5275 cm^3
• 极化性: 34.267525 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.93
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4