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

• ChemBase编号: 387422
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)F)CCC(C)C
• InChI: InChI=1S/C27H34FN3O3/c1-20(2)11-14-31-26(33)30(19-22-5-4-6-24(17-22)34-3)25(32)27(31)12-15-29(16-13-27)18-21-7-9-23(28)10-8-21/h4-10,17,20H,11-16,18-19H2,1-3H3
• InChIKey: JPLWOYALYTXYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluorobenzyl)-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): 1.691552
• LogD (pH = 7.4): 3.4653149
• Log P: 4.29698
• 摩尔折射率: 130.6574 cm^3
• 极化性: 50.359543 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: 4.64
• LOG S: -4.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6