2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 366658
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(cc(c(c2)OC)SC)OC)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC2(C1)CCCN(C2=O)C)OC
• InChI: InChI=1S/C19H28N2O3S/c1-20-8-5-6-19(18(20)22)7-9-21(13-19)12-14-10-16(24-3)17(25-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3
• InChIKey: PSUHITFAMDYKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2,5-dimethoxy-4-(methylthio)benzyl]-7-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): -0.7352929
• LogD (pH = 7.4): 1.00687
• Log P: 2.1794262
• 摩尔折射率: 102.8989 cm^3
• 极化性: 39.94345 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5