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

• ChemBase编号: 327342
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(ccc1)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C)CCN(C)C
• InChI: InChI=1S/C28H38N4O3/c1-22-6-5-7-24(20-22)21-30-16-13-28(14-17-30)26(33)31(19-18-29(2)3)27(34)32(28)15-12-23-8-10-25(35-4)11-9-23/h5-11,20H,12-19,21H2,1-4H3
• InChIKey: DXPZGDWMWZGYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbenzyl)-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): -2.6726065
• LogD (pH = 7.4): 0.7151389
• Log P: 3.364087
• 摩尔折射率: 139.8341 cm^3
• 极化性: 53.9978 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.26
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7