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

• ChemBase编号: 770167
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1ncccc1Cl)CC2
• Canonical SMILES: Clc1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H17ClN4O/c18-12-4-3-9-19-15(12)22-10-7-17(8-11-22)16(23)20-13-5-1-2-6-14(13)21-17/h1-6,9,21H,7-8,10-11H2,(H,20,23)
• InChIKey: IMDDJRZTWJFRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-chloro-2-pyridinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4467683
• LogD (pH = 7.4): 2.5110757
• Log P: 2.5119667
• 摩尔折射率: 93.5065 cm^3
• 极化性: 33.9918 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1