2-methyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 352677
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(Cn1cccn1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-3-17(27)26-10-5-16-18(22-14-21-16)20(26)6-11-24(12-7-20)19(28)15(2)13-25-9-4-8-23-25/h4,8-9,14-15H,3,5-7,10-13H2,1-2H3,(H,21,22)
• InChIKey: FDSAULKHQZMXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 1'-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5541449
• LogD (pH = 7.4): -0.111551724
• Log P: -0.09945568
• 摩尔折射率: 116.6672 cm^3
• 极化性: 40.311417 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4