1,3-dimethyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 525719
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)c1nc(sc1)SC)CC2)C)C
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C14H18N4O3S2/c1-16-11(20)14(17(2)13(16)21)4-6-18(7-5-14)10(19)9-8-23-12(15-9)22-3/h8H,4-7H2,1-3H3
• InChIKey: IYMBHPCALMJQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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): 0.6902639
• LogD (pH = 7.4): 0.690264
• Log P: 0.690264
• 摩尔折射率: 88.3407 cm^3
• 极化性: 33.563366 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.41
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2