(1R,5R)-6-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 498806
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23(2)20(27)24-11-14-7-8-15(13-24)25(12-14)19(26)10-9-18-21-16-5-3-4-6-17(16)22-18/h3-6,14-15H,7-13H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: JIRKHMZSZYZMPN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3720523
• LogD (pH = 7.4): 0.60174614
• Log P: 0.60574764
• 摩尔折射率: 102.5309 cm^3
• 极化性: 40.67714 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3