3-(2-methyl-1H-imidazol-1-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propan-1-one

• ChemBase编号: 575146
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C25H36N4O/c1-20(2)23-7-5-22(6-8-23)17-27-13-4-10-25(18-27)11-15-29(19-25)24(30)9-14-28-16-12-26-21(28)3/h5-8,12,16,20H,4,9-11,13-15,17-19H2,1-3H3
• InChIKey: ZFDCVTKHWPRCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 7-(4-isopropylbenzyl)-2-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0927049
• LogD (pH = 7.4): 1.3082024
• Log P: 3.0741868
• 摩尔折射率: 122.3348 cm^3
• 极化性: 47.33067 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5