2-(3-fluoro-4-methoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 348228
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H21FN2O4S/c1-18-8-3-6-16(15(18)20)7-9-19(11-16)24(21,22)12-4-5-14(23-2)13(17)10-12/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: IMRYJMZGFPASSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-fluoro-4-methoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluoro-4-methoxyphenyl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9635682
• LogD (pH = 7.4): 0.96356845
• Log P: 0.96356845
• 摩尔折射率: 87.3018 cm^3
• 极化性: 34.23499 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2