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

• ChemBase编号: 421638
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-4-21-20(27)17-10-14(11-23(17)3)22-19(26)12-24-13(2)9-18(25)15-7-5-6-8-16(15)24/h5-9,14,17H,4,10-12H2,1-3H3,(H,21,27)(H,22,26)/t14-,17-/m0/s1
• InChIKey: WNBGZEBRDFJJJW-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40583628
• LogD (pH = 7.4): 0.290398
• Log P: 0.31297922
• 摩尔折射率: 105.7592 cm^3
• 极化性: 39.552444 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.24
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5