(2S,4R)-4-amino-N,N-diethyl-1-(quinoxalin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 636345
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1nc2c(nc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1cnc2c(n1)cccc2)N)CC
• InChI: InChI=1S/C17H23N5O/c1-3-21(4-2)17(23)15-9-12(18)11-22(15)16-10-19-13-7-5-6-8-14(13)20-16/h5-8,10,12,15H,3-4,9,11,18H2,1-2H3/t12-,15+/m1/s1
• InChIKey: BCNFUIXSTFZCEK-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(quinoxalin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(quinoxalin-2-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-quinoxalin-2-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.454254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8010685
• LogD (pH = 7.4): -0.94982266
• Log P: 1.1967628
• 摩尔折射率: 89.6516 cm^3
• 极化性: 35.774685 Å^3
• 极化表面积: 75.35 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: -0.43
• LOG S: -2.43
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4