7-methyl-2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 385057
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-22-8-3-6-17(16(22)25)7-9-23(12-17)15(24)11-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10H,3,6-9,11-12H2,1H3
• InChIKey: VIIYNLZIWOOWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0811608
• LogD (pH = 7.4): 2.0811613
• Log P: 2.0811613
• 摩尔折射率: 87.5678 cm^3
• 极化性: 32.65842 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3