8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 837308
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC4(CC(=O)NC4)CC3)ccn2)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)13-3-1-2-12-14(4-7-22-16(12)13)24-8-5-17(6-9-24)10-15(25)23-11-17/h1-4,7H,5-6,8-11H2,(H,23,25)
• InChIKey: PFZVBRONWPPKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.314739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3820298
• LogD (pH = 7.4): 2.268828
• Log P: 2.3330915
• 摩尔折射率: 88.046 cm^3
• 极化性: 33.556374 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1