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

• ChemBase编号: 645176
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)23-18(24)20(10-13-21(3)14-11-20)22(19(23)25)12-9-16-5-7-17(26-4)8-6-16/h5-8,15H,9-14H2,1-4H3
• InChIKey: BCBCIRQBOVGRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-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): -1.1145047
• LogD (pH = 7.4): 0.60267115
• Log P: 1.880931
• 摩尔折射率: 101.3286 cm^3
• 极化性: 39.27423 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3