2-[(3,4-difluorophenyl)methyl]-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 439083
• 分子式: C19H24F2N2O2S
• 平均质量: 382.4678664
• 单一同位素质量: 382.15265546
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCSC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N2O2S/c1-26-9-4-17(24)22-7-5-19(6-8-22)11-18(25)23(13-19)12-14-2-3-15(20)16(21)10-14/h2-3,10H,4-9,11-13H2,1H3
• InChIKey: CWGCPZNFJKVPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[3-(methylthio)propanoyl]-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): 1.9250585
• LogD (pH = 7.4): 1.9250587
• Log P: 1.9250587
• 摩尔折射率: 98.947 cm^3
• 极化性: 37.68395 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5