(1S,5R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 600047
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c([nH]1)cccc2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N4O/c24-19-14-7-8-15(23(19)9-13-5-6-13)11-22(10-14)12-18-20-16-3-1-2-4-17(16)21-18/h1-4,13-15H,5-12H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: RVADRPPKANTJSV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47325325
• LogD (pH = 7.4): 1.7097229
• Log P: 1.8123143
• 摩尔折射率: 92.3249 cm^3
• 极化性: 37.299744 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4