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

• ChemBase编号: 351259
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3nnc4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H26N6O2/c1-22(2)19(27)23-11-14-7-8-15(13-23)24(12-14)18(26)9-10-25-17-6-4-3-5-16(17)20-21-25/h3-6,14-15H,7-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: POEILUMCDRZSKP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(1H-1,2,3-benzotriazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5382657
• LogD (pH = 7.4): 0.5382704
• Log P: 0.5382705
• 摩尔折射率: 112.2865 cm^3
• 极化性: 39.810963 Å^3
• 极化表面积: 74.57 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3