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

• ChemBase编号: 501525
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H22N4O2/c1-25-15-6-9-21-14(12-15)13-23-17-5-3-2-4-16(17)22-19(18(23)24)7-10-20-11-8-19/h2-6,9,12,20,22H,7-8,10-11,13H2,1H3
• InChIKey: TWMHAOGKGFVCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.876697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9535267
• LogD (pH = 7.4): -1.7648933
• Log P: 0.55163604
• 摩尔折射率: 96.2645 cm^3
• 极化性: 36.831985 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3