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

• ChemBase编号: 552785
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2
• InChI: InChI=1S/C19H26N6O/c1-4-16(26)25-8-5-15-17(22-12-21-15)19(25)6-9-24(10-7-19)18-14(3)20-11-13(2)23-18/h11-12H,4-10H2,1-3H3,(H,21,22)
• InChIKey: PMSBKJXOPMXUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3,6-dimethylpyrazin-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'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(3,6-dimethylpyrazin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3509585
• LogD (pH = 7.4): 0.09208747
• Log P: 0.1041893
• 摩尔折射率: 100.401 cm^3
• 极化性: 37.788937 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2