7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 633448
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1c([nH]cc1C)CN1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1[nH]cc(n1)C)F
• InChI: InChI=1S/C21H29FN4O/c1-16-11-23-20(24-16)13-26-9-7-21(15-26)6-3-8-25(14-21)12-17-10-18(27-2)4-5-19(17)22/h4-5,10-11H,3,6-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: SIYDJDAAIXHLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.010596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3059133
• LogD (pH = 7.4): 1.1994632
• Log P: 2.2579954
• 摩尔折射率: 105.5478 cm^3
• 极化性: 40.676895 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.61
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4