N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 329549
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N4O/c1-17-21-6-4-5-7-23(21)29-25(28-17)30-14-11-19(12-15-30)24(31)27-13-10-18-8-9-20-16-22(18)26(20,2)3/h4-8,19-20,22H,9-16H2,1-3H3,(H,27,31)/t20-,22-/m0/s1
• InChIKey: RKUQNAHETGBBCN-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.27
• 极化表面积: 58.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.724193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1192703
• LogD (pH = 7.4): 4.1606803
• Log P: 4.1612353
• 摩尔折射率: 125.8581 cm^3
• 极化性: 49.0631 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5