2-(3-phenylpropyl)-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 553646
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(F)(F)F)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)14-18(27)24-11-8-19(9-12-24)13-17(26)25(15-19)10-4-7-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2
• InChIKey: QAGXYPAKNPCIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-phenylpropyl)-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-phenylpropyl)-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.868338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.379702
• LogD (pH = 7.4): 2.379557
• Log P: 2.3797045
• 摩尔折射率: 96.3484 cm^3
• 极化性: 36.31417 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6