3-methyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 471339
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-20-11-15(23-14(20)22)5-7-21(8-6-15)10-12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: BPSWDULBAMZQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-(trifluoromethyl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39102775
• LogD (pH = 7.4): 2.0427716
• Log P: 2.4177265
• 摩尔折射率: 79.8409 cm^3
• 极化性: 29.985573 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3