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

• ChemBase编号: 433645
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C26H33N3O3/c1-5-27-23(31)20-14-28(13-18-9-7-6-8-10-18)15-21(22(20)30)24(32)29-17-26(4)12-19(29)11-25(2,3)16-26/h6-10,14-15,19H,5,11-13,16-17H2,1-4H3,(H,27,31)
• InChIKey: IGRSRORTUAUHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: 1-benzyl-N-ethyl-4-oxo-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: 15.2562475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1809163
• LogD (pH = 7.4): 3.1809187
• Log P: 3.1809187
• 摩尔折射率: 125.3304 cm^3
• 极化性: 48.113594 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.39
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4