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

• ChemBase编号: 685477
• 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)COC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-26-11-14(25)24-8-3-13-15(22-12-21-13)18(24)4-9-23(10-5-18)16-17(27-2)20-7-6-19-16/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)
• InChIKey: VXPKJQSUBVFJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(3-methoxypyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.051015
• LogD (pH = 7.4): -0.6085164
• Log P: -0.59642214
• 摩尔折射率: 99.8212 cm^3
• 极化性: 37.534737 Å^3
• 极化表面积: 96.47 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: 0.94
• LOG S: -2.72
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4