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

• ChemBase编号: 774359
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1nc(ncc1)C(C)C)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccnc(n1)C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O/c1-15(2)20-22-10-7-17(23-20)14-24-11-8-21(9-12-24)18-6-4-3-5-16(18)13-19(21)25/h3-7,10,15,19,25H,8-9,11-14H2,1-2H3
• InChIKey: DWVVPJVGRZBOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(2-isopropyl-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3912517
• LogD (pH = 7.4): 2.9860559
• Log P: 3.284979
• 摩尔折射率: 100.5838 cm^3
• 极化性: 38.84752 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 1.6
• LOG S: -2.02
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3