3-methyl-8-[4-(trifluoromethyl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 743298
• 分子式: C16H19F3N2O4S
• 平均质量: 392.3932696
• 单一同位素质量: 392.10176276
• SMILES: S(=O)(=O)(N1CCC2(OC(=O)N(C2)C)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4S/c1-20-11-15(25-14(20)22)7-2-9-21(10-8-15)26(23,24)13-5-3-12(4-6-13)16(17,18)19/h3-6H,2,7-11H2,1H3
• InChIKey: HPTHYQQOSIHGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(trifluoromethyl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[4-(trifluoromethyl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0470753
• LogD (pH = 7.4): 2.0470753
• Log P: 2.0470753
• 摩尔折射率: 87.8941 cm^3
• 极化性: 33.94117 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: 2.79
• LOG S: -4.44
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2