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

• ChemBase编号: 496671
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nc4c([nH]3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2CC1CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19(9-18-21-16-3-1-2-4-17(16)22-18)23-11-14-7-8-15(12-23)24(20(14)26)10-13-5-6-13/h1-4,13-15H,5-12H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: IEVADYFOWZUGMK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.625203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2873178
• LogD (pH = 7.4): 1.4508449
• Log P: 1.4534537
• 摩尔折射率: 96.8556 cm^3
• 极化性: 38.811497 Å^3
• 极化表面积: 69.3 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: 1.73
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4