1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 511723
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23-10-7-22-16(26)17(23)5-8-24(9-6-17)15(25)12-13-3-2-4-14(11-13)18(19,20)21/h2-4,11H,5-10,12H2,1H3,(H,22,26)
• InChIKey: PPTWGZMOSFYUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-{[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.015623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1667776
• LogD (pH = 7.4): 1.0191197
• Log P: 1.1073972
• 摩尔折射率: 91.2803 cm^3
• 极化性: 34.185375 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2