1'-(1H-1,3-benzodiazol-2-ylmethyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 760346
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1nc3c([nH]1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26N6O/c29-21(15-5-6-15)28-10-7-18-20(24-14-23-18)22(28)8-11-27(12-9-22)13-19-25-16-3-1-2-4-17(16)26-19/h1-4,14-15H,5-13H2,(H,23,24)(H,25,26)
• InChIKey: LONNERCEPAOKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-1,3-benzodiazol-2-ylmethyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1H-1,3-benzodiazol-2-ylmethyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1H-benzimidazol-2-ylmethyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 11.425433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7254901
• LogD (pH = 7.4): 0.8138803
• Log P: 0.9543742
• 摩尔折射率: 110.3422 cm^3
• 极化性: 43.69479 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 1.33
• LOG S: -3.18
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3