1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 673906
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-21-23-11-13-24(21)12-10-22(27)26-16-19-8-9-20(17-26)25(15-19)14-18-6-4-3-5-7-18/h3-7,11,13,19-20H,2,8-10,12,14-17H2,1H3/t19-,20-/m1/s1
• InChIKey: DVJZMQNTDHVJBH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5389501
• LogD (pH = 7.4): 0.9921854
• Log P: 2.3991368
• 摩尔折射率: 107.8608 cm^3
• 极化性: 41.878563 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6