7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 374668
• 分子式: C19H26F2N2OS
• 平均质量: 368.4843464
• 单一同位素质量: 368.1733909
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2OS/c1-25-11-3-8-22-10-7-19(14-22)6-2-9-23(18(19)24)13-15-4-5-16(20)17(21)12-15/h4-5,12H,2-3,6-11,13-14H2,1H3
• InChIKey: VTMGVDGANWKULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(methylthio)propyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3156582
• LogD (pH = 7.4): 0.42258942
• Log P: 3.1601918
• 摩尔折射率: 99.4837 cm^3
• 极化性: 37.9399 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5