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

• ChemBase编号: 619744
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-15-18-7-8-20(15)12-16(23)22-10-13-5-6-14(22)11-21(9-13)17(24)19(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NCIRJYVQAAWTSW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -1.2040945
• LogD (pH = 7.4): -0.3969066
• Log P: -0.22164807
• 摩尔折射率: 91.2901 cm^3
• 极化性: 34.973904 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: 0.62
• LOG S: -2.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3