9-methyl-3-(3,3,3-trifluoropropanesulfonyl)-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 483351
• 分子式: C14H25F3N2O2S
• 平均质量: 342.4207096
• 单一同位素质量: 342.15888371
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCN(CCC2)C)CCC(F)(F)F
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H25F3N2O2S/c1-18-8-2-3-13(4-9-18)5-10-19(11-6-13)22(20,21)12-7-14(15,16)17/h2-12H2,1H3
• InChIKey: YODCAEVLOPBXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(3,3,3-trifluoropropanesulfonyl)-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-methyl-3-(3,3,3-trifluoropropanesulfonyl)-3,9-diazaspiro[5.6]dodecane
• 别名: 9-methyl-3-[(3,3,3-trifluoropropyl)sulfonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2336373
• LogD (pH = 7.4): -1.3195866
• Log P: 1.3659053
• 摩尔折射率: 80.1776 cm^3
• 极化性: 31.24392 Å^3
• 极化表面积: 40.62 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: 2.59
• LOG S: -2.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2