1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 606171
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C24H29N5O3S/c1-17-20(28-14-15-33-22(28)25-17)16-27-12-9-24(10-13-27)21(30)26(2)23(31)29(24)11-8-18-4-6-19(32-3)7-5-18/h4-7,14-15H,8-13,16H2,1-3H3
• InChIKey: SAVNJYAPCCKXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(6-methylimidazo[2,1-b][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): -0.63011897
• LogD (pH = 7.4): 1.1150855
• Log P: 1.7033973
• 摩尔折射率: 138.6972 cm^3
• 极化性: 48.620064 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5