methyl (2S)-1-{5-[(cyclohexylmethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 828540
• 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)C(C)C)C(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C
• InChI: InChI=1S/C23H33N3O5/c1-15(2)25-13-17(21(28)24-12-16-8-5-4-6-9-16)20(27)18(14-25)22(29)26-11-7-10-19(26)23(30)31-3/h13-16,19H,4-12H2,1-3H3,(H,24,28)/t19-/m0/s1
• InChIKey: JKEFEOXBKAWHKV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{5-[(cyclohexylmethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[5-(cyclohexylmethylcarbamoyl)-1-isopropyl-4-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[(5-{[(cyclohexylmethyl)amino]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.192906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0177255
• LogD (pH = 7.4): 2.0177262
• Log P: 2.0177262
• 摩尔折射率: 116.4466 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.59
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5