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

• ChemBase编号: 604762
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1nonc1C)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-3-15(25)24-7-4-13-17(20-11-19-13)18(24)5-8-23(9-6-18)16(26)10-14-12(2)21-27-22-14/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: GUHJIMABJAIJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)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-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)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): -1.4960389
• LogD (pH = 7.4): -1.0535784
• Log P: -1.041484
• 摩尔折射率: 98.303 cm^3
• 极化性: 36.77324 Å^3
• 极化表面积: 108.22 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: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 3