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

• ChemBase编号: 612016
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCN(C)C
• InChI: InChI=1S/C27H36N4O4/c1-28(2)17-18-30-25(33)27(12-15-29(16-13-27)20-22-5-4-6-23(32)19-22)31(26(30)34)14-11-21-7-9-24(35-3)10-8-21/h4-10,19,32H,11-18,20H2,1-3H3
• InChIKey: UCQXQSSDSZWJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-hydroxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9948046
• LogD (pH = 7.4): 0.52175754
• Log P: 2.213877
• 摩尔折射率: 136.7738 cm^3
• 极化性: 52.836044 Å^3
• 极化表面积: 76.56 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.13
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 7