1'-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 482080
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H22N4O/c1-14-23-19-16(6-4-10-22-19)20(24-14)25-11-8-21(9-12-25)17-7-3-2-5-15(17)13-18(21)26/h2-7,10,18,26H,8-9,11-13H2,1H3
• InChIKey: MPCMXADOVSXLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3787148
• LogD (pH = 7.4): 3.3787634
• Log P: 3.3787642
• 摩尔折射率: 103.5981 cm^3
• 极化性: 38.876667 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.29
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 1