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

• ChemBase编号: 316656
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C24H27F2N3O3/c1-32-15-14-28-22(30)24(29(23(28)31)16-18-6-3-2-4-7-18)10-12-27(13-11-24)17-19-8-5-9-20(25)21(19)26/h2-9H,10-17H2,1H3
• InChIKey: FMHKCAJCRBEOOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.7

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0083222
• LogD (pH = 7.4): 2.6192362
• Log P: 2.9394596
• 摩尔折射率: 117.0319 cm^3
• 极化性: 44.56699 Å^3
• 极化表面积: 53.09 Å^2