5-cyclopropanecarbonyl-1'-[(3-fluoro-2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 626825
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccc(c1C)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H27FN4O/c1-15-17(3-2-4-18(15)23)13-26-11-8-22(9-12-26)20-19(24-14-25-20)7-10-27(22)21(28)16-5-6-16/h2-4,14,16H,5-13H2,1H3,(H,24,25)
• InChIKey: ICSXIULXUOSFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5448523
• LogD (pH = 7.4): 1.4422683
• Log P: 2.251073
• 摩尔折射率: 107.3623 cm^3
• 极化性: 40.80232 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3