2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 858163
• 分子式: C18H22F2N2O2S
• 平均质量: 368.4412864
• 单一同位素质量: 368.13700539
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CSC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2S/c1-25-11-17(24)21-4-2-18(3-5-21)9-16(23)22(12-18)10-13-6-14(19)8-15(20)7-13/h6-8H,2-5,9-12H2,1H3
• InChIKey: OFIRDDWNBBLDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(methylthio)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.48049
• LogD (pH = 7.4): 1.4804901
• Log P: 1.4804901
• 摩尔折射率: 94.346 cm^3
• 极化性: 35.861298 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4