methyl (2S,3S)-2-{[1-(cyclohexylmethyl)-5-(dimethylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate

• ChemBase编号: 464689
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: c1(c(=O)c(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)C
• InChI: InChI=1S/C23H35N3O5/c1-6-15(2)19(23(30)31-5)24-21(28)17-13-26(12-16-10-8-7-9-11-16)14-18(20(17)27)22(29)25(3)4/h13-16,19H,6-12H2,1-5H3,(H,24,28)/t15-,19-/m0/s1
• InChIKey: NGXLKPWWKRJKQT-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[1-(cyclohexylmethyl)-5-(dimethylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[1-(cyclohexylmethyl)-5-(dimethylcarbamoyl)-4-oxopyridin-3-yl]formamido}-3-methylpentanoate
• 别名: methyl N-({1-(cyclohexylmethyl)-5-[(dimethylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.389259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5274172
• LogD (pH = 7.4): 2.5274136
• Log P: 2.5274174
• 摩尔折射率: 118.0834 cm^3
• 极化性: 45.580906 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.79
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 7