1'-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 835129
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: c1(n(cnc1)C(C)C)CN1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: CC(n1cncc1CN1CCC2(CC1)CCc1c2cccc1)C
• InChI: InChI=1S/C20H27N3/c1-16(2)23-15-21-13-18(23)14-22-11-9-20(10-12-22)8-7-17-5-3-4-6-19(17)20/h3-6,13,15-16H,7-12,14H2,1-2H3
• InChIKey: MDIDYJNWLJHPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[(3-isopropylimidazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-isopropyl-1H-imidazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40933773
• LogD (pH = 7.4): 2.486761
• Log P: 3.3341646
• 摩尔折射率: 95.9968 cm^3
• 极化性: 36.85266 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.98
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3