3-ethyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 342522
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)F)CC2)CCc1ccccc1)CC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC)F
• InChI: InChI=1S/C25H30FN3O3/c1-3-28-23(30)25(29(24(28)31)14-11-19-7-5-4-6-8-19)12-15-27(16-13-25)18-20-17-21(32-2)9-10-22(20)26/h4-10,17H,3,11-16,18H2,1-2H3
• InChIKey: XSLTXFDZAUUVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(2-fluoro-5-methoxybenzyl)-1-(2-phenylethyl)-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): 1.1278465
• LogD (pH = 7.4): 2.83965
• Log P: 3.331531
• 摩尔折射率: 121.7388 cm^3
• 极化性: 46.68457 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5