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

• ChemBase编号: 842858
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(n1cccc1)(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cccc1)(C)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O2/c1-4-17(27)26-12-7-16-18(23-15-22-16)21(26)8-13-24(14-9-21)19(28)20(2,3)25-10-5-6-11-25/h5-6,10-11,15H,4,7-9,12-14H2,1-3H3,(H,22,23)
• InChIKey: FMHWQVAEXCBISQ-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}-2-(1H-pyrrol-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}-2-(pyrrol-1-yl)propan-1-one
• 别名: 1'-[2-methyl-2-(1H-pyrrol-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54322064
• LogD (pH = 7.4): 0.9856812
• Log P: 0.99777555
• 摩尔折射率: 107.3526 cm^3
• 极化性: 41.19025 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3