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

• ChemBase编号: 693679
• 分子式: C16H23F3N2O2
• 平均质量: 332.3612296
• 单一同位素质量: 332.17116265
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCC(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2/c17-16(18,19)6-4-13(22)21-9-7-15(11-21)5-1-8-20(14(15)23)10-12-2-3-12/h12H,1-11H2
• InChIKey: NKISSBWQPLKVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-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): 1.4848148
• LogD (pH = 7.4): 1.4848162
• Log P: 1.4848162
• 摩尔折射率: 78.8254 cm^3
• 极化性: 29.810843 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5