methyl (2S)-1-[5-(butylcarbamoyl)-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 784375
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC[C@H]1C(=O)OC)C1CCCCC1
• InChI: InChI=1S/C23H33N3O5/c1-3-4-12-24-21(28)17-14-25(16-9-6-5-7-10-16)15-18(20(17)27)22(29)26-13-8-11-19(26)23(30)31-2/h14-16,19H,3-13H2,1-2H3,(H,24,28)/t19-/m0/s1
• InChIKey: BYZUOTXHEQZBMO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[5-(butylcarbamoyl)-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[5-(butylcarbamoyl)-1-cyclohexyl-4-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({5-[(butylamino)carbonyl]-1-cyclohexyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-prolinate

理论计算性质

JChem

• LogD (pH = 7.4): 2.2532294
• Log P: 2.2532294
• 摩尔折射率: 116.422 cm^3
• 极化性: 44.862415 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.203467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.253229

Provided by Chembridge

• Log P: 1.5
• LOG S: -5.94
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1