1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 731165
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N4O3S/c1-3-31-26(33)30(17-20-8-7-11-22(16-20)34-2)25(32)27(31)12-14-29(15-13-27)18-24-28-23(19-35-24)21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3
• InChIKey: WAVTYHHOGDQHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 1.5046246
• LogD (pH = 7.4): 3.2036576
• Log P: 3.6652029
• 摩尔折射率: 136.067 cm^3
• 极化性: 53.90058 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5