5-cyclopropanecarbonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 676304
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H27N5O/c1-15-3-2-4-17(24-15)13-25-11-8-21(9-12-25)19-18(22-14-23-19)7-10-26(21)20(27)16-5-6-16/h2-4,14,16H,5-13H2,1H3,(H,22,23)
• InChIKey: LYVAIUOGLRRNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3756332
• LogD (pH = 7.4): 0.34986782
• Log P: 0.5901192
• 摩尔折射率: 104.0171 cm^3
• 极化性: 40.24293 Å^3
• 极化表面积: 65.12 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: 0.34
• LOG S: -2.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3