5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 610965
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C28H35N3O4/c1-35-14-13-30-17-23(25(32)24(18-30)27(34)31-16-20-9-10-22(31)15-20)26(33)29-19-28(11-5-6-12-28)21-7-3-2-4-8-21/h2-4,7-8,17-18,20,22H,5-6,9-16,19H2,1H3,(H,29,33)
• InChIKey: FIJZBXTZLSNIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• 别名: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8245447
• LogD (pH = 7.4): 2.8245459
• Log P: 2.8245459
• 摩尔折射率: 134.627 cm^3
• 极化性: 51.767776 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.345545
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.41
• LOG S: -6.24
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1