1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 500462
• 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)Cc1ncccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c27-18(13-16-3-1-2-9-22-16)25-11-7-21(8-12-25)19-17(23-14-24-19)6-10-26(21)20(28)15-4-5-15/h1-3,9,14-15H,4-8,10-13H2,(H,23,24)
• InChIKey: LYZICIIGKNMAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(pyridin-2-ylacetyl)-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): -0.3819004
• LogD (pH = 7.4): 0.0874397
• Log P: 0.0998885
• 摩尔折射率: 103.9563 cm^3
• 极化性: 40.019897 Å^3
• 极化表面积: 82.19 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: 0.03
• LOG S: -2.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3