2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethan-1-one

• ChemBase编号: 474082
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c12C3(N(C(=O)CSc4sc(nn4)C)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: O=C(N1CCc2c(C31CCCCC3)[nH]cn2)CSc1nnc(s1)C
• InChI: InChI=1S/C16H21N5OS2/c1-11-19-20-15(24-11)23-9-13(22)21-8-5-12-14(18-10-17-12)16(21)6-3-2-4-7-16/h10H,2-9H2,1H3,(H,17,18)
• InChIKey: SJNXMRFJYFZEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethan-1-one
• IUPAC传统名: 1-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 5'-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

理论计算性质

JChem

• Acid pKa: 12.151049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7270406
• LogD (pH = 7.4): 1.2890097
• Log P: 1.3096381
• 摩尔折射率: 96.9904 cm^3
• 极化性: 36.708263 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3