1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 465745
• 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(Cc1sc(nc1)c1ccccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N4O3S/c1-3-31-26(33)30(18-20-8-7-11-22(16-20)34-2)25(32)27(31)12-14-29(15-13-27)19-23-17-28-24(35-23)21-9-5-4-6-10-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3
• InChIKey: IWCWOEGZEBSAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(2-phenyl-1,3-thiazol-5-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): 0.90759706
• LogD (pH = 7.4): 2.67039
• Log P: 3.7161703
• 摩尔折射率: 146.8615 cm^3
• 极化性: 53.230274 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: -4.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5