(1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 779921
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-12-8-20-16(21-12)18(25)23-10-13-2-3-15(23)11-22(9-13)17(24)14-4-6-19-7-5-14/h4-8,13,15H,2-3,9-11H2,1H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: DGPHSRRWQOFBHN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.234893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.062355407
• LogD (pH = 7.4): -0.0578344
• Log P: -0.057714645
• 摩尔折射率: 92.6096 cm^3
• 极化性: 34.754433 Å^3
• 极化表面积: 82.19 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: -0.9
• LOG S: -2.22
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2