1-methyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 839883
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(nc(sc1)NC)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H23N5O2S/c1-16-14-18-11(9-23-14)13(22)20-8-7-19(2)15(10-20)4-3-12(21)17-6-5-15/h9H,3-8,10H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: MJGFSFJSZHOEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.921864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.498276
• LogD (pH = 7.4): -0.815518
• Log P: -0.38760966
• 摩尔折射率: 90.1975 cm^3
• 极化性: 33.70021 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -1.99
• LOG S: -1.27
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2