N3-cyclooctyl-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 625577
• 分子式: C28H39N5O3
• 平均质量: 493.64096
• 单一同位素质量: 493.30529013
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCC1N(CCC1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H39N5O3/c1-32-17-9-13-23(32)14-16-30-27(35)24-19-33(18-22-12-7-8-15-29-22)20-25(26(24)34)28(36)31-21-10-5-3-2-4-6-11-21/h7-8,12,15,19-21,23H,2-6,9-11,13-14,16-18H2,1H3,(H,30,35)(H,31,36)
• InChIKey: BNMSSRWOAGPMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.777355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54544395
• LogD (pH = 7.4): 1.1818792
• Log P: 2.485602
• 摩尔折射率: 140.7429 cm^3
• 极化性: 54.269062 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.88
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8