1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 864250
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1nc3n(c1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-2-9-27-11-6-16-19(23-15-22-16)21(27)7-12-25(13-8-21)20(28)17-14-26-10-4-3-5-18(26)24-17/h3-5,10,14-15H,2,6-9,11-13H2,1H3,(H,22,23)
• InChIKey: VGTBWBUPTCAVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化性: 40.941814 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2019649
• LogD (pH = 7.4): 0.33878264
• Log P: 0.99633896
• 摩尔折射率: 109.5424 cm^3

Provided by Chembridge

• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.99