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

• ChemBase编号: 571470
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CCc1ccccn1
• InChI: InChI=1S/C28H38N4O4/c1-31(16-14-21-10-7-8-15-29-21)28(35)25-20-32(18-23-13-9-17-36-23)19-24(26(25)33)27(34)30-22-11-5-3-2-4-6-12-22/h7-8,10,15,19-20,22-23H,2-6,9,11-14,16-18H2,1H3,(H,30,34)
• InChIKey: OMBJXIYLTKQTJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7767375
• LogD (pH = 7.4): 2.8201265
• Log P: 2.820711
• 摩尔折射率: 138.498 cm^3
• 极化性: 53.444523 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.02
• LOG S: -6.39
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8