5-methyl-1'-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 342020
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C16H21N5OS2/c1-20-6-3-11-13(18-10-17-11)16(20)4-7-21(8-5-16)14(22)12-9-24-15(19-12)23-2/h9-10H,3-8H2,1-2H3,(H,17,18)
• InChIKey: IJVMGFQHQXMJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3550476
• LogD (pH = 7.4): 1.0050876
• Log P: 1.3019649
• 摩尔折射率: 97.832 cm^3
• 极化性: 37.03839 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2