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

• ChemBase编号: 547914
• 分子式: C23H31N3O6
• 平均质量: 445.50874
• 单一同位素质量: 445.22128573
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C23H31N3O6/c1-5-7-10-24-21(28)17-13-26(12-16-9-8-11-32-16)14-18(20(17)27)22(29)25-19(15(3)6-2)23(30)31-4/h8-9,11,13-15,19H,5-7,10,12H2,1-4H3,(H,24,28)(H,25,29)/t15-,19-/m0/s1
• InChIKey: XQDNCJANNIQWQD-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.868335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2980764
• LogD (pH = 7.4): 2.2980638
• Log P: 2.2980769
• 摩尔折射率: 118.3188 cm^3
• 极化性: 45.43238 Å^3
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -5.56
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 8