(2S,4R)-4-amino-N-ethyl-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 673179
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(=O)c2c([nH]1)cccc2)N
• InChI: InChI=1S/C17H20N4O3/c1-2-19-16(23)14-7-10(18)9-21(14)17(24)13-8-15(22)11-5-3-4-6-12(11)20-13/h3-6,8,10,14H,2,7,9,18H2,1H3,(H,19,23)(H,20,22)/t10-,14+/m1/s1
• InChIKey: AQTLUUWWYDRFHN-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(4-oxo-1H-quinoline-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.14625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0251725
• LogD (pH = 7.4): -1.6610446
• Log P: -1.077515
• 摩尔折射率: 91.7534 cm^3
• 极化性: 34.042263 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.12
• LOG S: -3.01
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3