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

• ChemBase编号: 626133
• 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)CCn3cnc4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-22(2)20(27)24-11-15-7-8-16(13-24)25(12-15)19(26)9-10-23-14-21-17-5-3-4-6-18(17)23/h3-6,14-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XERBATKVWBMWEU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2923613
• LogD (pH = 7.4): 0.590181
• Log P: 0.5964923
• 摩尔折射率: 102.8776 cm^3
• 极化性: 40.677406 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3