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

• ChemBase编号: 566558
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O3S/c1-25-17-6-3-5-16(13-17)14-21-10-4-8-20(19(21)24)9-11-22(15-20)18(23)7-12-26-2/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: AGALZDIFLVNUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-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): 1.9939177
• LogD (pH = 7.4): 1.993918
• Log P: 1.993918
• 摩尔折射率: 105.0292 cm^3
• 极化性: 40.806953 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: 1.86
• LOG S: -3.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4