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

• ChemBase编号: 548653
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1nccnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1nccnc1
• InChI: InChI=1S/C20H24N6O2/c27-17(11-15-12-21-6-7-22-15)25-9-4-20(5-10-25)18-16(23-13-24-18)3-8-26(20)19(28)14-1-2-14/h6-7,12-14H,1-5,8-11H2,(H,23,24)
• InChIKey: XCXOCTDHLLBXGQ-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-(pyrazin-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-(pyrazin-2-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(pyrazin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.572341
• LogD (pH = 7.4): -1.1298783
• Log P: -1.1177839
• 摩尔折射率: 101.7994 cm^3
• 极化性: 39.149006 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.46
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3