(2S,4S)-4-amino-1-(2,3-dimethylquinoxaline-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 752319
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)nc(c(n2)C)C)N
• InChI: InChI=1S/C18H23N5O2/c1-4-20-17(24)16-8-13(19)9-23(16)18(25)12-5-6-14-15(7-12)22-11(3)10(2)21-14/h5-7,13,16H,4,8-9,19H2,1-3H3,(H,20,24)/t13-,16-/m0/s1
• InChIKey: BJHRGZDXIYHWQV-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,3-dimethylquinoxaline-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,3-dimethylquinoxaline-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.958913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.465206
• LogD (pH = 7.4): -2.2630687
• Log P: -0.5254898
• 摩尔折射率: 93.319 cm^3
• 极化性: 37.311085 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.01
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3