2-[(3-methoxyphenyl)methyl]-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 688938
• 分子式: C20H26F4N2O2
• 平均质量: 402.4262528
• 单一同位素质量: 402.19304096
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(C(F)F)(F)F)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C20H26F4N2O2/c1-28-16-4-2-3-15(11-16)13-26-14-19(12-17(26)27)5-8-25(9-6-19)10-7-20(23,24)18(21)22/h2-4,11,18H,5-10,12-14H2,1H3
• InChIKey: RCHITIKSSNUCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20735495
• LogD (pH = 7.4): 1.5502982
• Log P: 2.6342275
• 摩尔折射率: 97.3052 cm^3
• 极化性: 37.071457 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7