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

• ChemBase编号: 592128
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H29N5O/c1-2-16-3-6-18(23-13-16)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)17-4-5-17/h3,6,13,15,17H,2,4-5,7-12,14H2,1H3,(H,24,25)
• InChIKey: MIVCYPPGPDRVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(5-ethylpyridin-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: 12.349979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43277463
• LogD (pH = 7.4): 1.221799
• Log P: 1.4167391
• 摩尔折射率: 109.0678 cm^3
• 极化性: 42.08316 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4