3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 828049
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-3-6-11-9-21(10-12(11)18)17(23)15-16(22)20(2)14-8-5-4-7-13(14)19-15/h4-5,7-8,11-12H,3,6,9-10,18H2,1-2H3/t11-,12-/m0/s1
• InChIKey: JNYILROEURGNTO-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7672243
• LogD (pH = 7.4): -0.7691847
• Log P: 1.212704
• 摩尔折射率: 89.6158 cm^3
• 极化性: 33.769516 Å^3
• 极化表面积: 79.0 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.85
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3