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

• ChemBase编号: 699235
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H27FN2O3/c1-3-5-18(24)23-11-9-20(14-23)8-4-10-22(19(20)25)13-15-12-16(26-2)6-7-17(15)21/h6-7,12H,3-5,8-11,13-14H2,1-2H3
• InChIKey: KSERGAXXPJPJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-butanoyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-butyryl-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): 2.2235808
• LogD (pH = 7.4): 2.223581
• Log P: 2.223581
• 摩尔折射率: 97.3923 cm^3
• 极化性: 37.4353 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2