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

• ChemBase编号: 337686
• 分子式: C23H33F2N3O2
• 平均质量: 421.5238264
• 单一同位素质量: 421.25408375
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)F)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)F)F)CC(C)C)C
• InChI: InChI=1S/C23H33F2N3O2/c1-16(2)7-10-28-22(30)27(14-17(3)4)21(29)23(28)8-11-26(12-9-23)15-18-5-6-19(24)20(25)13-18/h5-6,13,16-17H,7-12,14-15H2,1-4H3
• InChIKey: BWJUUFDHWORTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-difluorobenzyl)-3-isobutyl-1-(3-methylbutyl)-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): 2.0326154
• LogD (pH = 7.4): 3.7062197
• Log P: 4.117183
• 摩尔折射率: 113.5422 cm^3
• 极化性: 43.47119 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5