methyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}propanoate

• ChemBase编号: 633070
• 分子式: C24H35N3O6
• 平均质量: 461.5512
• 单一同位素质量: 461.25258586
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCC(=O)OC)C(=O)NC1CCCCCCC1
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O6/c1-32-21(28)11-12-25-23(30)19-15-27(14-18-10-7-13-33-18)16-20(22(19)29)24(31)26-17-8-5-3-2-4-6-9-17/h15-18H,2-14H2,1H3,(H,25,30)(H,26,31)
• InChIKey: XCRCXWOBLCDJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-[(cyclooctylamino)carbonyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.777185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6326392
• LogD (pH = 7.4): 1.6326396
• Log P: 1.6326396
• 摩尔折射率: 122.5215 cm^3
• 极化性: 47.41976 Å^3
• 极化表面积: 114.04 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -5.89
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8