7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 657597
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(ccn1)C)CN1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1nccn1C)F
• InChI: InChI=1S/C21H29FN4O/c1-24-11-8-23-20(24)14-26-10-7-21(16-26)6-3-9-25(15-21)13-17-12-18(27-2)4-5-19(17)22/h4-5,8,11-12H,3,6-7,9-10,13-16H2,1-2H3
• InChIKey: HSDMVWMJNOISAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1896358
• LogD (pH = 7.4): 1.2704756
• Log P: 2.3503013
• 摩尔折射率: 105.853 cm^3
• 极化性: 40.672028 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.95
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4