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

• ChemBase编号: 834801
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C25H29N3O5/c1-33-25(32)21(16-8-4-2-5-9-16)27-24(31)20-15-28(18-10-6-3-7-11-18)14-19(22(20)29)23(30)26-17-12-13-17/h2,4-5,8-9,14-15,17-18,21H,3,6-7,10-13H2,1H3,(H,26,30)(H,27,31)/t21-/m0/s1
• InChIKey: XKZJNLWZLZNYRO-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.954046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4898942
• LogD (pH = 7.4): 2.4898837
• Log P: 2.4898944
• 摩尔折射率: 121.9345 cm^3
• 极化性: 47.068253 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.38
• LOG S: -6.92
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7