(2S,4S)-4-amino-N,N-diethyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 865716
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2c3nccnc3ccc2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1nccn2)N)CC
• InChI: InChI=1S/C18H23N5O2/c1-3-22(4-2)18(25)15-10-12(19)11-23(15)17(24)13-6-5-7-14-16(13)21-9-8-20-14/h5-9,12,15H,3-4,10-11,19H2,1-2H3/t12-,15-/m0/s1
• InChIKey: MQDAQSPENCXVDP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(quinoxalin-5-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1473897
• LogD (pH = 7.4): -1.94532
• Log P: -0.20774612
• 摩尔折射率: 93.7813 cm^3
• 极化性: 37.47216 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -2.06
• LOG S: -1.24
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4