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

• ChemBase编号: 392951
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)16-25-21(27)23(11-14-24(15-12-23)18(3)4)26(22(25)28)13-10-19-6-8-20(29-5)9-7-19/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: HUFQXSHMKKYGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-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): -0.1378753
• LogD (pH = 7.4): 1.3874955
• Log P: 3.1252341
• 摩尔折射率: 115.0728 cm^3
• 极化性: 44.79541 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: 3.18
• LOG S: -3.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4