7-(cyclopropylmethyl)-2-(2,4-difluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 475664
• 分子式: C18H22F2N2O3S
• 平均质量: 384.4406864
• 单一同位素质量: 384.13192001
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H22F2N2O3S/c19-14-4-5-16(15(20)10-14)26(24,25)22-9-7-18(12-22)6-1-8-21(17(18)23)11-13-2-3-13/h4-5,10,13H,1-3,6-9,11-12H2
• InChIKey: USOYAGQPJFHXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2,4-difluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2,4-difluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,4-difluorophenyl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0445178
• LogD (pH = 7.4): 2.044519
• Log P: 2.044519
• 摩尔折射率: 92.997 cm^3
• 极化性: 36.213737 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3