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

• ChemBase编号: 450047
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CSc1oc(nn1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CSc1nnc(o1)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O2S/c1-3-7-24-8-4-14-16(20-12-19-14)18(24)5-9-23(10-6-18)15(25)11-27-17-22-21-13(2)26-17/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: BSHWVPBZYYHALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{5-propyl-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-oxadiazol-2-yl)sulfanyl]-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5238154
• LogD (pH = 7.4): -0.97393095
• Log P: -0.24977688
• 摩尔折射率: 106.6105 cm^3
• 极化性: 40.041424 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5