7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 403838
• 分子式: C21H25F2N3OS
• 平均质量: 405.5045064
• 单一同位素质量: 405.16863988
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H25F2N3OS/c1-14-19(28-15(2)24-14)20(27)26-10-8-21(13-26)7-4-9-25(12-21)11-16-5-3-6-17(22)18(16)23/h3,5-6H,4,7-13H2,1-2H3
• InChIKey: YZZNGZZEAPWXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0430377
• LogD (pH = 7.4): 2.6052217
• Log P: 2.8745646
• 摩尔折射率: 106.7815 cm^3
• 极化性: 40.10042 Å^3
• 极化表面积: 36.44 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: 3.47
• LOG S: -4.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3