1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 672995
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H24N6O2/c27-14-6-10-26(13-14)17-5-9-21-19(23-17)25-11-7-20(8-12-25)18(28)22-15-3-1-2-4-16(15)24-20/h1-5,9,14,24,27H,6-8,10-13H2,(H,22,28)
• InChIKey: ATZQGBFSNBMVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(3-hydroxy-1-pyrrolidinyl)-2-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.967724
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.09599923
• LogD (pH = 7.4): 1.1322523
• Log P: 1.2470137
• 摩尔折射率: 110.7564 cm^3
• 极化性: 39.62015 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.09
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 2