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

• ChemBase编号: 640243
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)O)nc[nH]2
• InChI: InChI=1S/C18H22N6O3/c1-2-15(26)24-6-3-12-16(22-11-21-12)18(24)4-7-23(8-5-18)17(27)13-9-20-14(25)10-19-13/h9-11H,2-8H2,1H3,(H,20,25)(H,21,22)
• InChIKey: SHSQCLCDIUMNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-hydroxypyrazine-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'-(5-hydroxypyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3408996
• LogD (pH = 7.4): -0.90057045
• Log P: -0.8863175
• 摩尔折射率: 97.2701 cm^3
• 极化性: 36.651848 Å^3
• 极化表面积: 115.31 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: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.16
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 2