methyl (2S,4S)-1-methyl-4-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamido]pyrrolidine-2-carboxylate

• ChemBase编号: 849005
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O4/c1-12-8-18(24)22(15-7-5-4-6-14(12)15)11-17(23)20-13-9-16(19(25)26-3)21(2)10-13/h4-8,13,16H,9-11H2,1-3H3,(H,20,23)/t13-,16-/m0/s1
• InChIKey: PRIWCEHNJBJPMQ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[2-(4-methyl-2-oxoquinolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(4-methyl-2-oxoquinolin-1(2H)-yl)acetyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.922671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12043578
• LogD (pH = 7.4): 0.4430039
• Log P: 0.45799983
• 摩尔折射率: 96.6653 cm^3
• 极化性: 37.35892 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5