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

• ChemBase编号: 768197
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H26N6O2/c1-13-14(2)24(12-22-13)10-17(27)23-8-5-19(6-9-23)18-16(20-11-21-18)4-7-25(19)15(3)26/h11-12H,4-10H2,1-3H3,(H,20,21)
• InChIKey: RTHOLDDBYCFELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4,5-dimethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4,5-dimethylimidazol-1-yl)ethanone
• 别名: 5-acetyl-1'-[(4,5-dimethyl-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: 12.3499775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9772184
• LogD (pH = 7.4): -1.7320747
• Log P: -1.5717131
• 摩尔折射率: 101.4557 cm^3
• 极化性: 38.33197 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2