5-cyclopropanecarbonyl-1'-(4-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 660050
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(ccnc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnccc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-14-4-8-22-12-16(14)20(28)25-10-6-21(7-11-25)18-17(23-13-24-18)5-9-26(21)19(27)15-2-3-15/h4,8,12-13,15H,2-3,5-7,9-11H2,1H3,(H,23,24)
• InChIKey: NKCJZALMMSNRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(4-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(4-methylpyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(4-methylpyridin-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25376534
• LogD (pH = 7.4): 0.23457435
• Log P: 0.24729419
• 摩尔折射率: 105.3181 cm^3
• 极化性: 39.734413 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.11
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2