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

• ChemBase编号: 455885
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CSc1oc(nn1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSc1nnc(o1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O3S/c1-3-14(25)24-7-4-13-16(20-11-19-13)18(24)5-8-23(9-6-18)15(26)10-28-17-22-21-12(2)27-17/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: AXCZMJQLSAFUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.656232
• LogD (pH = 7.4): -1.2137713
• Log P: -1.2016771
• 摩尔折射率: 106.236 cm^3
• 极化性: 39.86138 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.34
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4