7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 522386
• 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)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C15H23N5O2S/c1-16-14-18-11(10-23-14)12(21)20-8-4-15(5-9-20)13(22)17-6-3-7-19(15)2/h10H,3-9H2,1-2H3,(H,16,18)(H,17,22)
• InChIKey: KRPGNNBDYKCESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.55739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.619914
• LogD (pH = 7.4): -0.93036175
• Log P: -0.4889857
• 摩尔折射率: 90.6241 cm^3
• 极化性: 33.700203 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: -1.73
• LOG S: -1.49
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2