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

• ChemBase编号: 619444
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCN(C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-18(2)8-11-27-22(30)26(15-14-24(3)4)21(29)23(27)9-12-25(13-10-23)17-19-6-5-7-20(28)16-19/h5-7,16,18,28H,8-15,17H2,1-4H3
• InChIKey: QIHFUBPULVJNNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.501195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2393496
• LogD (pH = 7.4): 0.27721247
• Log P: 1.9693321
• 摩尔折射率: 119.3652 cm^3
• 极化性: 46.249428 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.81
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6