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

• ChemBase编号: 320574
• 分子式: C16H25F3N2O
• 平均质量: 318.3777096
• 单一同位素质量: 318.19189809
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCC(F)(F)F)CC1CC1
• InChI: InChI=1S/C16H25F3N2O/c17-16(18,19)6-2-8-20-10-7-15(12-20)5-1-9-21(14(15)22)11-13-3-4-13/h13H,1-12H2
• InChIKey: CHYDNPPXKVNMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): -0.9444848
• LogD (pH = 7.4): 0.3524372
• Log P: 2.4367163
• 摩尔折射率: 79.1999 cm^3
• 极化性: 30.004938 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: 2.07
• LOG S: -2.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5