7-[(3,4-difluorophenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 381924
• 分子式: C19H19F2N3O2S
• 平均质量: 391.4348664
• 单一同位素质量: 391.1166043
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2ncsc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cscn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N3O2S/c20-14-3-2-13(8-15(14)21)9-23-6-1-4-19(18(23)26)5-7-24(11-19)17(25)16-10-27-12-22-16/h2-3,8,10,12H,1,4-7,9,11H2
• InChIKey: SRQTWBMTUZCILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(1,3-thiazol-4-ylcarbonyl)-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): 2.2776668
• LogD (pH = 7.4): 2.2776673
• Log P: 2.2776673
• 摩尔折射率: 97.4245 cm^3
• 极化性: 36.372883 Å^3
• 极化表面积: 53.51 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: 1.29
• LOG S: -3.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3