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

• ChemBase编号: 335088
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(ccn1)C(C)C)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1nccn1C(C)C)cccc2
• InChI: InChI=1S/C20H27N3O/c1-15(2)23-12-9-21-19(23)14-22-10-7-20(8-11-22)17-6-4-3-5-16(17)13-18(20)24/h3-6,9,12,15,18,24H,7-8,10-11,13-14H2,1-2H3
• InChIKey: KYBSUDCJJGIUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(1-isopropylimidazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(1-isopropyl-1H-imidazol-2-yl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34260425
• LogD (pH = 7.4): 1.8945271
• Log P: 2.2565188
• 摩尔折射率: 96.9618 cm^3
• 极化性: 37.44591 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3