8-(2-fluoro-5-methylbenzenesulfonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 534640
• 分子式: C19H27FN2O3S
• 平均质量: 382.4926832
• 单一同位素质量: 382.17264195
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1cc(C)ccc1F)C
• InChI: InChI=1S/C19H27FN2O3S/c1-14(2)12-21-13-19(11-18(21)23)6-8-22(9-7-19)26(24,25)17-10-15(3)4-5-16(17)20/h4-5,10,14H,6-9,11-13H2,1-3H3
• InChIKey: MAYVNGAUKJVCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-fluoro-5-methylbenzenesulfonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-fluoro-5-methylbenzenesulfonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-fluoro-5-methylphenyl)sulfonyl]-2-isobutyl-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): 2.3670292
• LogD (pH = 7.4): 2.36703
• Log P: 2.36703
• 摩尔折射率: 99.5722 cm^3
• 极化性: 38.92654 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: 3.19
• LOG S: -4.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3