N-[(3S)-1-benzylpyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 636059
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-24-18-10-6-5-9-17(18)23-19(21(24)27)20(26)22-16-11-12-25(14-16)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,22,26)/t16-/m0/s1
• InChIKey: MYWMDVHEFQUVFS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.861479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45393455
• LogD (pH = 7.4): 1.3199958
• Log P: 2.1606684
• 摩尔折射率: 105.7826 cm^3
• 极化性: 39.672173 Å^3
• 极化表面积: 65.01 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: 1.6
• LOG S: -3.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4