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

• ChemBase编号: 596693
• 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)NCCCN1CCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCCN1CCCC1
• InChI: InChI=1S/C28H39N5O3/c34-26-24(27(35)30-15-10-18-32-16-8-9-17-32)20-33(19-23-13-6-7-14-29-23)21-25(26)28(36)31-22-11-4-2-1-3-5-12-22/h6-7,13-14,20-22H,1-5,8-12,15-19H2,(H,30,35)(H,31,36)
• InChIKey: NXKRPYJEEAKHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5992493
• LogD (pH = 7.4): 1.1304326
• Log P: 2.425835
• 摩尔折射率: 141.0727 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -6.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9