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

• ChemBase编号: 323445
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(2)13-26-21(28)24(3)20(27)22(26)9-11-25(12-10-22)14-19-23-18(15-29-19)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: PQHRACPGHSYIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.825318
• LogD (pH = 7.4): 2.524351
• Log P: 2.985896
• 摩尔折射率: 113.9868 cm^3
• 极化性: 45.474247 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.73
• LOG S: -3.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4