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

• ChemBase编号: 457822
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C24H29N3O5/c1-4-15(2)20(24(31)32-3)26-23(30)19-14-27(12-16-8-6-5-7-9-16)13-18(21(19)28)22(29)25-17-10-11-17/h5-9,13-15,17,20H,4,10-12H2,1-3H3,(H,25,29)(H,26,30)/t15-,20-/m0/s1
• InChIKey: CWIFSUAJJSHVFG-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.02
• LOG S: -5.91
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.3794954
• LogD (pH = 7.4): 2.3794904
• Log P: 2.3794959
• 摩尔折射率: 119.2655 cm^3
• 极化性: 45.95458 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 12.246501
• 质子受体: 5
• 质子供体: 2