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

• ChemBase编号: 505357
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-3-16(26)25-10-6-14-18(22-13-21-14)20(25)7-11-24(12-8-20)19(28)17(27)15-5-4-9-23(15)2/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: IHTVXPVDQVSFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone

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): -0.49905002
• LogD (pH = 7.4): -0.056589443
• Log P: -0.04449509
• 摩尔折射率: 104.136 cm^3
• 极化性: 39.359524 Å^3
• 极化表面积: 91.3 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: -0.76
• LOG S: -2.66
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3