N-benzyl-5,6-dimethyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 550558
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N([C@@H]2C[C@H]3N([C@@H](C2)CC3)C)Cc2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)N(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-15-11-21(22(27)24-16(15)2)23(28)26(14-17-7-5-4-6-8-17)20-12-18-9-10-19(13-20)25(18)3/h4-8,11,18-20H,9-10,12-14H2,1-3H3,(H,24,27)/t18-,19+,20+
• InChIKey: KMGJPPNQGAPERU-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5,6-dimethyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5,6-dimethyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-benzyl-5,6-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.008553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3030046
• LogD (pH = 7.4): 0.21382692
• Log P: 1.8728268
• 摩尔折射率: 112.7814 cm^3
• 极化性: 42.909645 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4