2-benzoyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 375813
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)c2ccccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccccc1)F
• InChI: InChI=1S/C23H25FN2O3/c1-29-19-8-9-20(24)18(14-19)15-25-12-5-10-23(22(25)28)11-13-26(16-23)21(27)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15-16H2,1H3
• InChIKey: RQKPGXSDPJAUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzoyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-benzoyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-benzoyl-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9326508
• LogD (pH = 7.4): 2.932651
• Log P: 2.932651
• 摩尔折射率: 108.8349 cm^3
• 极化性: 41.26826 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3