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

• ChemBase编号: 664617
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c([nH]1)cccc2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-13-17(14(2)28-24-13)11-26-16-8-7-15(21(26)27)9-25(10-16)12-20-22-18-5-3-4-6-19(18)23-20/h3-6,15-16H,7-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JJZQWQPJEBELBO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40315434
• LogD (pH = 7.4): 1.3986665
• Log P: 1.451687
• 摩尔折射率: 106.1787 cm^3
• 极化性: 41.59067 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: 2.21
• LOG S: -3.85
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4