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

• ChemBase编号: 458790
• 分子式: C27H39N3O3
• 平均质量: 453.61686
• 单一同位素质量: 453.29914212
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C27H39N3O3/c1-26(2)11-20-12-27(3,16-26)17-30(20)25(33)22-15-29(19-9-10-19)14-21(23(22)31)24(32)28-13-18-7-5-4-6-8-18/h14-15,18-20H,4-13,16-17H2,1-3H3,(H,28,32)
• InChIKey: LFGURWQHVUSTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-cyclopropyl-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-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-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: 15.299018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.679483
• LogD (pH = 7.4): 3.6794853
• Log P: 3.6794853
• 摩尔折射率: 128.9254 cm^3
• 极化性: 49.959103 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: 3.09
• LOG S: -7.14
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5