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

• ChemBase编号: 602102
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)F)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C25H30FN3O4/c1-27-23(30)25(29(24(27)31)13-10-18-4-6-20(32-2)7-5-18)11-14-28(15-12-25)17-19-16-21(33-3)8-9-22(19)26/h4-9,16H,10-15,17H2,1-3H3
• InChIKey: HXQWUNNDXQPFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6133671
• LogD (pH = 7.4): 2.3251705
• Log P: 2.817052
• 摩尔折射率: 123.4534 cm^3
• 极化性: 47.380783 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.65
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5