2-(cyclopropylmethyl)-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452871
• 分子式: C17H25F3N2O2
• 平均质量: 346.3878096
• 单一同位素质量: 346.18681271
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC(F)(F)F)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N2O2/c18-17(19,20)8-5-14(23)21-9-1-6-16(11-21)7-4-15(24)22(12-16)10-13-2-3-13/h13H,1-12H2
• InChIKey: MEJSZOCWBIAIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5733571
• LogD (pH = 7.4): 1.5733579
• Log P: 1.5733579
• 摩尔折射率: 83.2206 cm^3
• 极化性: 31.621513 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: 2.14
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5