1-[1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 413714
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-14(25)24-9-4-13-15(22-12-21-13)18(24)5-10-23(11-6-18)16-17(26-2)20-8-7-19-16/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: HOHZQQMQCUWJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(3-methoxypyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(3-methoxypyrazin-2-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17637318
• LogD (pH = 7.4): 0.2661402
• Log P: 0.27823523
• 摩尔折射率: 97.9947 cm^3
• 极化性: 36.808945 Å^3
• 极化表面积: 87.24 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: 1.58
• LOG S: -3.15
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3