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

• ChemBase编号: 341109
• 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(cc(cc1)F)F)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1F)F)CC
• InChI: InChI=1S/C24H27F2N3O3/c1-3-29-23(31)28(15-17-5-4-6-20(13-17)32-2)22(30)24(29)9-11-27(12-10-24)16-18-7-8-19(25)14-21(18)26/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: JAYPEEIOEHLNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-difluorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,4-difluorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,4-difluorobenzyl)-1-ethyl-3-(3-methoxybenzyl)-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): 1.2598393
• LogD (pH = 7.4): 2.8682687
• Log P: 3.1855717
• 摩尔折射率: 117.2002 cm^3
• 极化性: 44.552727 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4