7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 859715
• 分子式: C20H27FN2O3S
• 平均质量: 394.5033832
• 单一同位素质量: 394.17264195
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H27FN2O3S/c1-26-16-4-5-17(21)15(12-16)13-22-9-3-7-20(19(22)25)8-10-23(14-20)18(24)6-11-27-2/h4-5,12H,3,6-11,13-14H2,1-2H3
• InChIKey: NGGQDTLZDCZWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(methylthio)propanoyl]-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): 2.1366196
• LogD (pH = 7.4): 2.13662
• Log P: 2.13662
• 摩尔折射率: 105.2456 cm^3
• 极化性: 40.500557 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4