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

• ChemBase编号: 525153
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)nc2c([nH]c1=O)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1nc2ccccc2[nH]c1=O)N)CC
• InChI: InChI=1S/C18H23N5O3/c1-3-22(4-2)17(25)14-9-11(19)10-23(14)18(26)15-16(24)21-13-8-6-5-7-12(13)20-15/h5-8,11,14H,3-4,9-10,19H2,1-2H3,(H,21,24)/t11-,14-/m0/s1
• InChIKey: MFZNAAMMUAPMHZ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.004317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.915424
• LogD (pH = 7.4): -1.7131674
• Log P: -0.07247827
• 摩尔折射率: 99.8242 cm^3
• 极化性: 36.85261 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4