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

• ChemBase编号: 330759
• 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(Cc1c(c(F)ccc1)F)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1F)F)CC(C)C)C
• InChI: InChI=1S/C23H33F2N3O2/c1-16(2)8-11-28-22(30)27(14-17(3)4)21(29)23(28)9-12-26(13-10-23)15-18-6-5-7-19(24)20(18)25/h5-7,16-17H,8-15H2,1-4H3
• InChIKey: OJMNKQYPGJJNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-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): 2.1994538
• LogD (pH = 7.4): 3.80417
• Log P: 4.117183
• 摩尔折射率: 113.5422 cm^3
• 极化性: 43.471046 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: -4.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5