(1R,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 735191
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)n1cncc1)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-22(2)20(27)24-11-15-3-6-18(13-24)25(12-15)19(26)16-4-7-17(8-5-16)23-10-9-21-14-23/h4-5,7-10,14-15,18H,3,6,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: CAQZGKLOPSXHOE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[4-(imidazol-1-yl)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[4-(1H-imidazol-1-yl)benzoyl]-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): 0.31697074
• LogD (pH = 7.4): 0.75976056
• Log P: 0.7923094
• 摩尔折射率: 113.491 cm^3
• 极化性: 39.55258 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2