3-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 332756
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-21(2)9-13-10-23(11-14(13)12-24)19(26)17-18(25)22(3)16-8-6-5-7-15(16)20-17/h5-8,13-14,24H,4,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: HWBFMMDJVKSVOA-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2756553
• LogD (pH = 7.4): -1.9744426
• Log P: 0.10407883
• 摩尔折射率: 102.1004 cm^3
• 极化性: 38.08239 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5