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

• ChemBase编号: 568157
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCN(C)C
• InChI: InChI=1S/C25H40N4O3/c1-24(2,3)19-27-15-12-25(13-16-27)22(30)28(18-17-26(4)5)23(31)29(25)14-11-20-7-9-21(32-6)10-8-20/h7-10H,11-19H2,1-6H3
• InChIKey: INWWVOAVKPEDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4969945
• LogD (pH = 7.4): -0.37620816
• Log P: 2.7484965
• 摩尔折射率: 128.3226 cm^3
• 极化性: 50.005486 Å^3

Provided by Chembridge

• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.26