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

• ChemBase编号: 507643
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cc1nonc1C)nc[nH]2
• InChI: InChI=1S/C19H28N6O2/c1-3-4-8-25-9-5-15-18(21-13-20-15)19(25)6-10-24(11-7-19)17(26)12-16-14(2)22-27-23-16/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: RDWLVPYWYIWHMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0816517
• LogD (pH = 7.4): -0.51511806
• Log P: 0.35498485
• 摩尔折射率: 103.2785 cm^3
• 极化性: 38.785854 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: 1.19
• LOG S: -2.92
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5