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

• ChemBase编号: 612462
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1nc(sc1)C
• Canonical SMILES: O=C1N(Cc2csc(n2)C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H24N4O2S/c1-15-22-17(14-27-15)13-23-18(25)20(8-10-21-11-9-20)24(19(23)26)12-7-16-5-3-2-4-6-16/h2-6,14,21H,7-13H2,1H3
• InChIKey: FLPHMBVTKMAXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-phenylethyl)-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: 1
• LogD (pH = 5.5): -1.7502975
• LogD (pH = 7.4): -1.0516293
• Log P: 1.4699738
• 摩尔折射率: 104.1428 cm^3
• 极化性: 40.3729 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5