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

• ChemBase编号: 760227
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H27FN2O2/c25-21-12-9-18(10-13-21)5-4-8-23(28)27-16-19-11-14-22(27)17-26(15-19)24(29)20-6-2-1-3-7-20/h1-3,6-7,9-10,12-13,19,22H,4-5,8,11,14-17H2/t19-,22+/m0/s1
• InChIKey: FLZMUNORHLVLBM-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-fluorophenyl)butan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[4-(4-fluorophenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7815168
• LogD (pH = 7.4): 3.7815175
• Log P: 3.7815175
• 摩尔折射率: 111.2128 cm^3
• 极化性: 42.415707 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5