methyl (2S)-2-{[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 589790
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)N[C@H](C(=O)OC)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1
• InChI: InChI=1S/C26H31N3O5/c1-34-26(33)22(18-10-4-2-5-11-18)27-24(31)20-16-29(19-12-6-3-7-13-19)17-21(23(20)30)25(32)28-14-8-9-15-28/h2,4-5,10-11,16-17,19,22H,3,6-9,12-15H2,1H3,(H,27,31)/t22-/m0/s1
• InChIKey: ZTRBYGJWEHFILE-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridin-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.98985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6538029
• LogD (pH = 7.4): 2.6537936
• Log P: 2.6538036
• 摩尔折射率: 127.161 cm^3
• 极化性: 48.904324 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.42
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6