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

• ChemBase编号: 729112
• 分子式: C28H43N3O4
• 平均质量: 485.65872
• 单一同位素质量: 485.32535687
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C28H43N3O4/c1-27(2)14-21-15-28(3,18-27)19-31(21)26(34)23-17-30(12-13-35-4)16-22(24(23)32)25(33)29-20-10-8-6-5-7-9-11-20/h16-17,20-21H,5-15,18-19H2,1-4H3,(H,29,33)
• InChIKey: BBEMWBGKJZTYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-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: 15.215099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7410674
• LogD (pH = 7.4): 3.74107
• Log P: 3.74107
• 摩尔折射率: 137.2289 cm^3
• 极化性: 53.226257 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.85
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5