3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 716801
• 分子式: C18H22F4N2O
• 平均质量: 358.3736928
• 单一同位素质量: 358.16682621
• SMILES: C(c1cc(c(CN2CCC3(CC2)CCC(=O)NCC3)cc1)F)(F)(F)F
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c19-15-11-14(18(20,21)22)2-1-13(15)12-24-9-6-17(7-10-24)4-3-16(25)23-8-5-17/h1-2,11H,3-10,12H2,(H,23,25)
• InChIKey: XEQSKLMTADZUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[2-fluoro-4-(trifluoromethyl)benzyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.799561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.05427873
• LogD (pH = 7.4): 1.8137832
• Log P: 2.8847215
• 摩尔折射率: 87.8112 cm^3
• 极化性: 32.657787 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3