1-{1'-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 751355
• 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)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cnc(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-17(27)26-8-5-16-19(22-12-21-16)20(26)6-9-24(10-7-20)18(28)11-25-13-23-14(2)15(25)3/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: COPAYOAUNXVVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(4,5-dimethylimidazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2766807
• LogD (pH = 7.4): -1.0315387
• Log P: -0.8711772
• 摩尔折射率: 106.0826 cm^3
• 极化性: 40.166397 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.52
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3