2-[(5-methyl-1,3,4-thiadiazol-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: 680885
• 分子式: C16H22N6OS2
• 平均质量: 378.51548
• 单一同位素质量: 378.12965135
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CSc1sc(nn1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CSc1nnc(s1)C
• InChI: InChI=1S/C16H22N6OS2/c1-11-19-20-15(25-11)24-9-13(23)22-7-4-16(5-8-22)14-12(17-10-18-14)3-6-21(16)2/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: WRDPQHKANQIPBQ-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-{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-[(5-methyl-1,3,4-thiadiazol-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'-{[(5-methyl-1,3,4-thiadiazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.092708
• LogD (pH = 7.4): -0.68668497
• Log P: -0.33550087
• 摩尔折射率: 101.7435 cm^3
• 极化性: 38.16389 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.99
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3