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

• ChemBase编号: 630350
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1cscc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1cscc1)NC1CCCCCCC1
• InChI: InChI=1S/C27H32N4O3S/c32-25-23(26(33)29-16-20-12-15-35-19-20)17-31(14-11-21-8-6-7-13-28-21)18-24(25)27(34)30-22-9-4-2-1-3-5-10-22/h6-8,12-13,15,17-19,22H,1-5,9-11,14,16H2,(H,29,33)(H,30,34)
• InChIKey: OCEAGIVQVGBCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.575867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6509302
• LogD (pH = 7.4): 3.682936
• Log P: 3.6833608
• 摩尔折射率: 137.065 cm^3
• 极化性: 52.44045 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -7.97
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8