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

• ChemBase编号: 661803
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)CCC(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30FN3O/c22-19-6-3-17(4-7-19)13-23-14-18-5-8-20(16-23)25(15-18)12-9-21(26)24-10-1-2-11-24/h3-4,6-7,18,20H,1-2,5,8-16H2/t18-,20+/m0/s1
• InChIKey: IQSUQGVDLQDFDC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): -1.1973727
• LogD (pH = 7.4): 0.9976472
• Log P: 2.2357533
• 摩尔折射率: 102.6292 cm^3
• 极化性: 39.67381 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5