1-[(2S)-pyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 610086
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H]1NCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)[C@@H]1CCCN1
• InChI: InChI=1S/C17H22N4O2/c22-15(14-6-3-9-18-14)21-10-7-17(8-11-21)16(23)19-12-4-1-2-5-13(12)20-17/h1-2,4-5,14,18,20H,3,6-11H2,(H,19,23)/t14-/m0/s1
• InChIKey: ANSVHGHDJOPWSL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-pyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S)-pyrrolidine-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-L-prolyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.974032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2138891
• LogD (pH = 7.4): -2.365169
• Log P: -0.0068847477
• 摩尔折射率: 89.7384 cm^3
• 极化性: 33.481064 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.86
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1