(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 577421
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc[nH]1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C17H23N5O2/c1-11-15(12(2)24-20-11)9-22-14-4-3-13(17(22)23)7-21(8-14)10-16-18-5-6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: LBTKGSGHSYWLCY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.618457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8442058
• LogD (pH = 7.4): -0.0025208334
• Log P: 0.04695877
• 摩尔折射率: 90.223 cm^3
• 极化性: 34.125797 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.95
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4