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

• ChemBase编号: 844917
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N6O2/c26-16(11-23-10-6-20-13-23)24-8-4-19(5-9-24)17-15(21-12-22-17)3-7-25(19)18(27)14-1-2-14/h6,10,12-14H,1-5,7-9,11H2,(H,21,22)
• InChIKey: CXEQSNOERSNSHZ-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-(1H-imidazol-1-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-(imidazol-1-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(1H-imidazol-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1012123
• LogD (pH = 7.4): -1.1943194
• Log P: -1.1228483
• 摩尔折射率: 99.1137 cm^3
• 极化性: 37.76361 Å^3
• 极化表面积: 87.12 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: -0.48
• LOG S: -2.79
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3