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

• ChemBase编号: 667862
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-16-19-8-10-21(16)9-7-17(24)23-12-14-5-6-15(23)13-22(11-14)18(25)20(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BLJKCJXCVYHTAB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(2-ethyl-1H-imidazol-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): -0.9785909
• LogD (pH = 7.4): -0.18157536
• Log P: 0.015364664
• 摩尔折射率: 95.9895 cm^3
• 极化性: 36.80945 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.79
• LOG S: -2.41
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4