1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one

• ChemBase编号: 845535
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-26-12-4-2-3-5-21(25)24-15-18-8-11-20(24)16-23(14-18)13-17-6-9-19(22)10-7-17/h6-7,9-10,18,20H,2-5,8,11-16H2,1H3/t18-,20+/m0/s1
• InChIKey: LHCPINSOPGMIKY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(6-methoxyhexanoyl)-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): 0.44710228
• LogD (pH = 7.4): 2.2142072
• Log P: 2.9421344
• 摩尔折射率: 102.0696 cm^3
• 极化性: 39.57214 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8