4'-[(6-methylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 754145
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H22N4O/c1-14-5-4-6-15(21-14)13-23-17-8-3-2-7-16(17)22-19(18(23)24)9-11-20-12-10-19/h2-8,20,22H,9-13H2,1H3
• InChIKey: CVJNBCPDSCVJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(6-methylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(6-methylpyridin-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(6-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: 12.876704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4449465
• LogD (pH = 7.4): -1.4713266
• Log P: 0.8406775
• 摩尔折射率: 94.3928 cm^3
• 极化性: 36.082508 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: 1.76
• LOG S: -1.75
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2