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

• ChemBase编号: 365197
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1ncccc1C)CC2
• Canonical SMILES: Cc1cccnc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N4O/c1-14-5-4-10-20-17(14)13-23-11-8-19(9-12-23)18(24)21-15-6-2-3-7-16(15)22-19/h2-7,10,22H,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: LCBPDQCZIPFRQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22423299
• LogD (pH = 7.4): 1.4012419
• Log P: 1.7417105
• 摩尔折射率: 97.0213 cm^3
• 极化性: 36.0838 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.7
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2