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

• ChemBase编号: 400949
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H26N6O2/c1-14-21-7-11-25(14)12-17(27)24-9-5-20(6-10-24)18-16(22-13-23-18)4-8-26(20)19(28)15-2-3-15/h7,11,13,15H,2-6,8-10,12H2,1H3,(H,22,23)
• InChIKey: AXDYDRQJBSUCHE-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-(2-methyl-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-(2-methylimidazol-1-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2-methyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4576683
• LogD (pH = 7.4): -1.2302691
• Log P: -0.9997836
• 摩尔折射率: 103.5544 cm^3
• 极化性: 39.52224 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: -0.4
• LOG S: -2.96
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3