1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 532527
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1cnc(nc1)c1ccccn1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-21-13-18-5-1-2-6-19(18)23(21)8-11-27(12-9-23)16-17-14-25-22(26-15-17)20-7-3-4-10-24-20/h1-7,10,14-15,21,28H,8-9,11-13,16H2
• InChIKey: IBRICEGHLISIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1701178
• LogD (pH = 7.4): 1.9611095
• Log P: 2.9369228
• 摩尔折射率: 120.1624 cm^3
• 极化性: 42.799286 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.62
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3