3-methyl-1-(2-methylpropyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 404803
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C)C
• InChI: InChI=1S/C25H31N3O3/c1-19(2)17-28-24(30)26(3)23(29)25(28)12-14-27(15-13-25)18-20-8-7-11-22(16-20)31-21-9-5-4-6-10-21/h4-11,16,19H,12-15,17-18H2,1-3H3
• InChIKey: ISCOTGPWQQTAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-(3-phenoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9260523
• LogD (pH = 7.4): 2.6906278
• Log P: 3.7211485
• 摩尔折射率: 120.928 cm^3
• 极化性: 47.07863 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: 4.38
• LOG S: -4.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5