3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 604753
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-2-21-24-10-12-26(21)11-9-22(28)27-15-18-5-8-20(27)16-25(14-18)13-17-3-6-19(23)7-4-17/h3-4,6-7,10,12,18,20H,2,5,8-9,11,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: UOXDVAZAUYRFPJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(4-fluorobenzyl)-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): -0.9471477
• LogD (pH = 7.4): 1.6169719
• Log P: 2.541839
• 摩尔折射率: 108.0772 cm^3
• 极化性: 41.528496 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: 2.45
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6