7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 374616
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-26-11-10-24-8-3-6-18(17(24)25)7-9-23(14-18)13-15-4-2-5-16(12-15)19(20,21)22/h2,4-5,12H,3,6-11,13-14H2,1H3
• InChIKey: JJXBQCPOLVWGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[3-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2949559
• LogD (pH = 7.4): 1.4233426
• Log P: 2.6974247
• 摩尔折射率: 94.2308 cm^3
• 极化性: 35.4432 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4