(2S,4S)-4-amino-N,N-diethyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 578056
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2ccccc2n(c1=O)C)N)CC
• InChI: InChI=1S/C20H26N4O3/c1-4-23(5-2)20(27)17-11-14(21)12-24(17)19(26)15-10-13-8-6-7-9-16(13)22(3)18(15)25/h6-10,14,17H,4-5,11-12,21H2,1-3H3/t14-,17-/m0/s1
• InChIKey: GULBLYQMIOLVIZ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(1-methyl-2-oxoquinoline-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0555959
• LogD (pH = 7.4): -1.8535293
• Log P: -0.115955904
• 摩尔折射率: 103.5441 cm^3
• 极化性: 39.63057 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 4