1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 466493
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H33N3O3/c1-28(2)20-9-8-19(24(28)14-20)12-13-29-26(33)22-16-31(15-18-6-4-3-5-7-18)17-23(25(22)32)27(34)30-21-10-11-21/h3-8,16-17,20-21,24H,9-15H2,1-2H3,(H,29,33)(H,30,34)/t20-,24-/m0/s1
• InChIKey: DYNDOBCODKFFRN-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-N'-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.89786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1829185
• LogD (pH = 7.4): 3.1829188
• Log P: 3.1829188
• 摩尔折射率: 133.312 cm^3
• 极化性: 50.826702 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -8.1
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8