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

• ChemBase编号: 793886
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CSc1nc(cs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CSc1scc(n1)C
• InChI: InChI=1S/C17H23N5OS2/c1-12-9-24-16(20-12)25-10-14(23)22-7-4-17(5-8-22)15-13(18-11-19-15)3-6-21(17)2/h9,11H,3-8,10H2,1-2H3,(H,18,19)
• InChIKey: YFIOCUQFRRBADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 5-methyl-1'-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-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): -1.2006938
• LogD (pH = 7.4): 0.20536672
• Log P: 0.5565513
• 摩尔折射率: 101.7715 cm^3
• 极化性: 38.98975 Å^3
• 极化表面积: 65.12 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: 2.07
• LOG S: -3.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3