2-[(3,4-difluorophenyl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 578148
• 分子式: C18H24F2N2O3S
• 平均质量: 386.4565664
• 单一同位素质量: 386.14757008
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)Cc2cc(c(cc2)F)F)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O3S/c1-2-9-26(24,25)22-7-5-18(6-8-22)11-17(23)21(13-18)12-14-3-4-15(19)16(20)10-14/h3-4,10H,2,5-9,11-13H2,1H3
• InChIKey: CYXROHJKNBJKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(propylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3934736
• LogD (pH = 7.4): 1.3934739
• Log P: 1.3934739
• 摩尔折射率: 94.8632 cm^3
• 极化性: 36.949986 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4