7-(2-methoxyethyl)-2-(2,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 595659
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C18H21F3N2O3/c1-26-8-7-22-5-2-3-18(17(22)25)4-6-23(11-18)16(24)12-9-14(20)15(21)10-13(12)19/h9-10H,2-8,11H2,1H3
• InChIKey: OZFYRKUYKSPPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(2,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(2,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(2,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6042773
• LogD (pH = 7.4): 1.6042776
• Log P: 1.6042776
• 摩尔折射率: 89.2354 cm^3
• 极化性: 33.136204 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3