N-ethyl-4-oxo-1-(2-phenylethyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 395677
• 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)CCc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H35N3O3/c1-5-28-24(32)21-15-29(12-11-19-9-7-6-8-10-19)16-22(23(21)31)25(33)30-18-27(4)14-20(30)13-26(2,3)17-27/h6-10,15-16,20H,5,11-14,17-18H2,1-4H3,(H,28,32)
• InChIKey: YUWYRWSBYUNSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-oxo-1-(2-phenylethyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-1-(2-phenylethyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-ethyl-4-oxo-1-(2-phenylethyl)-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: 15.289712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4695776
• LogD (pH = 7.4): 3.46958
• Log P: 3.46958
• 摩尔折射率: 130.0854 cm^3
• 极化性: 49.880753 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: 2.71
• LOG S: -6.81
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5