1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 363096
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(CC(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c24-17-12-20-14-4-1-2-5-15(14)23(17)13-18(25)22-7-3-6-16(22)19(26)21-8-10-27-11-9-21/h1-2,4-5,12,16H,3,6-11,13H2/t16-/m0/s1
• InChIKey: UCIDEQWRACMRAR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}quinoxalin-2-one
• 别名: 1-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.14341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23833178
• LogD (pH = 7.4): -0.23832217
• Log P: -0.23832203
• 摩尔折射率: 99.342 cm^3
• 极化性: 37.164948 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3