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

• ChemBase编号: 672397
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C)CCN(C)C
• InChI: InChI=1S/C21H32N4O3/c1-22(2)15-16-24-19(26)21(10-13-23(3)14-11-21)25(20(24)27)12-9-17-5-7-18(28-4)8-6-17/h5-8H,9-16H2,1-4H3
• InChIKey: RNKOSYGEWAIEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7630477
• LogD (pH = 7.4): -1.2986547
• Log P: 1.1261926
• 摩尔折射率: 110.1803 cm^3
• 极化性: 42.642113 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.86
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5