2-cyclopropyl-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 601878
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C(F)(F)F)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O/c21-20(22,23)16-4-2-15(3-5-16)12-24-11-1-9-19(13-24)10-8-18(26)25(14-19)17-6-7-17/h2-5,17H,1,6-14H2
• InChIKey: NIFVQJKLJJRSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(trifluoromethyl)benzyl]-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): 0.3067123
• LogD (pH = 7.4): 2.0252244
• Log P: 3.2985065
• 摩尔折射率: 94.7937 cm^3
• 极化性: 35.815464 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4