N-(adamantan-2-ylmethyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 762951
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)(CC(C2)(C)C)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC2(CC1CC(C2)(C)C)C)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H41N3O2/c1-27(2)11-22-12-28(3,15-27)16-31(22)14-21-4-5-23(26(33)30-21)25(32)29-13-24-19-7-17-6-18(9-19)10-20(24)8-17/h4-5,17-20,22,24H,6-16H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: IGQGVDKDNNVDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-2-oxo-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.230671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2389061
• LogD (pH = 7.4): 1.8388908
• Log P: 3.1783311
• 摩尔折射率: 132.8381 cm^3
• 极化性: 51.38782 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.9
• LOG S: -5.98
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5