8-[(3,5-difluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 415658
• 分子式: C27H33F2N3O3
• 平均质量: 485.5660264
• 单一同位素质量: 485.24899837
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)F)F)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(F)cc(c1)F)CCC(C)C
• InChI: InChI=1S/C27H33F2N3O3/c1-19(2)7-10-32-26(34)31(18-20-5-4-6-24(15-20)35-3)25(33)27(32)8-11-30(12-9-27)17-21-13-22(28)16-23(29)14-21/h4-6,13-16,19H,7-12,17-18H2,1-3H3
• InChIKey: AUJAFNLJGHYLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-difluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-difluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-difluorobenzyl)-3-(3-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.380958
• LogD (pH = 7.4): 4.0450673
• Log P: 4.439682
• 摩尔折射率: 130.8738 cm^3
• 极化性: 50.051525 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6