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

• ChemBase编号: 695962
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nccnc1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-2-15(25)24-8-3-13-16(22-12-21-13)18(24)4-9-23(10-5-18)17(26)14-11-19-6-7-20-14/h6-7,11-12H,2-5,8-10H2,1H3,(H,21,22)
• InChIKey: MVYQDXHODICEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(pyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(pyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-(pyrazin-2-ylcarbonyl)-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): -1.6317649
• LogD (pH = 7.4): -1.189304
• Log P: -1.1772097
• 摩尔折射率: 94.9757 cm^3
• 极化性: 35.999958 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.34
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2