8-[(2,3-difluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 404519
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1F)F)C)C
• InChI: InChI=1S/C19H25F2N3O2/c1-13(2)11-24-18(26)22(3)17(25)19(24)7-9-23(10-8-19)12-14-5-4-6-15(20)16(14)21/h4-6,13H,7-12H2,1-3H3
• InChIKey: WRSRIFMRRBYLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-difluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-difluorobenzyl)-1-isobutyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5885356
• LogD (pH = 7.4): 2.1932518
• Log P: 2.5062652
• 摩尔折射率: 95.12 cm^3
• 极化性: 36.1484 Å^3
• 极化表面积: 43.86 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: 2.5
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3