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

• ChemBase编号: 570541
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)14-25-21(27)24(15-18-6-8-19(28-5)9-7-18)20(26)22(25)10-12-23(13-11-22)17(3)4/h6-9,16-17H,10-15H2,1-5H3
• InChIKey: XYYUWBQSNGFZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-isopropyl-3-(4-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): -0.42653647
• LogD (pH = 7.4): 1.0988344
• Log P: 2.836573
• 摩尔折射率: 110.3178 cm^3
• 极化性: 42.952377 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: 2.85
• LOG S: -2.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3