N-methyl-4-oxo-1-(3-phenylpropyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 592096
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H35N3O3/c1-26(2)13-20-14-27(3,17-26)18-30(20)25(33)22-16-29(15-21(23(22)31)24(32)28-4)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16,20H,8,11-14,17-18H2,1-4H3,(H,28,32)
• InChIKey: DMUZZHBQKCMJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.338989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5573385
• LogD (pH = 7.4): 3.5573406
• Log P: 3.5573406
• 摩尔折射率: 129.9378 cm^3
• 极化性: 49.881554 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.43
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6