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

• ChemBase编号: 667549
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CCN(C)C
• InChI: InChI=1S/C24H33N5O3S/c1-26(2)15-16-28-22(30)24(9-13-27(14-10-24)18-21-25-11-17-33-21)29(23(28)31)12-8-19-4-6-20(32-3)7-5-19/h4-7,11,17H,8-10,12-16,18H2,1-3H3
• InChIKey: UZGYGSHFWMTXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9859443
• LogD (pH = 7.4): 0.23428689
• Log P: 1.5826249
• 摩尔折射率: 129.3283 cm^3
• 极化性: 50.027924 Å^3
• 极化表面积: 69.22 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: 0
• Log P: 1.79
• LOG S: -1.99
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7