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

• ChemBase编号: 581973
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H28N4O2S/c1-28-25(32)30(15-12-20-8-4-2-5-9-20)24(31)26(28)13-16-29(17-14-26)19-22-18-27-23(33-22)21-10-6-3-7-11-21/h2-11,18H,12-17,19H2,1H3
• InChIKey: KPPFZCDCRLALPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97576815
• LogD (pH = 7.4): 2.7353652
• Log P: 3.8056948
• 摩尔折射率: 140.4047 cm^3
• 极化性: 50.71454 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6