7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 742275
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1C)F
• InChI: InChI=1S/C21H27FN4O2/c1-24-11-8-23-19(24)14-25-10-7-21(15-25)6-3-9-26(20(21)27)13-16-12-17(28-2)4-5-18(16)22/h4-5,8,11-12H,3,6-7,9-10,13-15H2,1-2H3
• InChIKey: GAGUULWFRLSIRL-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]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5860086
• LogD (pH = 7.4): 1.0770887
• Log P: 1.7544279
• 摩尔折射率: 105.6843 cm^3
• 极化性: 40.38023 Å^3
• 极化表面积: 50.6 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: 1.64
• LOG S: -2.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4