methyl (2S)-1-[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 818440
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H34N4O5/c1-36-27(35)23-13-9-15-31(23)26(34)22-18-30(16-20-12-7-8-14-28-20)17-21(24(22)32)25(33)29-19-10-5-3-2-4-6-11-19/h7-8,12,14,17-19,23H,2-6,9-11,13,15-16H2,1H3,(H,29,33)/t23-/m0/s1
• InChIKey: WQLQJIJFFUQKIF-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[5-[(cyclooctylamino)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.889952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.389351
• LogD (pH = 7.4): 2.4065166
• Log P: 2.4067402
• 摩尔折射率: 133.6839 cm^3
• 极化性: 51.701805 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.88
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 6