7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 363945
• 分子式: C19H31F3N2O
• 平均质量: 360.4574496
• 单一同位素质量: 360.23884828
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCC(F)(F)F)CC1CCCCC1
• InChI: InChI=1S/C19H31F3N2O/c20-19(21,22)9-5-11-23-13-10-18(15-23)8-4-12-24(17(18)25)14-16-6-2-1-3-7-16/h16H,1-15H2
• InChIKey: XNTYHCONZOUAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.38922122
• LogD (pH = 7.4): 1.6861432
• Log P: 3.7704222
• 摩尔折射率: 93.0029 cm^3
• 极化性: 35.469387 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5