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

• ChemBase编号: 457004
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O5/c1-18(2)23(27(35)36-3)30-26(34)22-17-31(15-20-13-9-10-14-28-20)16-21(24(22)32)25(33)29-19-11-7-5-4-6-8-12-19/h9-10,13-14,16-19,23H,4-8,11-12,15H2,1-3H3,(H,29,33)(H,30,34)/t23-/m0/s1
• InChIKey: XUMRYQIUNGTXEH-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridin-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-{[5-[(cyclooctylamino)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.00607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0041804
• LogD (pH = 7.4): 3.0213368
• Log P: 3.02157
• 摩尔折射率: 134.9904 cm^3
• 极化性: 52.4223 Å^3
• 极化表面积: 117.7 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: 1.78
• LOG S: -6.54
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 7