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

• ChemBase编号: 716766
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O/c1-22(2)11-3-4-20(25)24-14-17-7-10-19(24)15-23(13-17)12-16-5-8-18(21)9-6-16/h5-6,8-9,17,19H,3-4,7,10-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: WQXKZWMBPVSPAE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: 4-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethyl-4-oxo-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7896457
• LogD (pH = 7.4): -0.8370228
• Log P: 2.118617
• 摩尔折射率: 99.8432 cm^3
• 极化性: 38.56022 Å^3
• 极化表面积: 26.79 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: 2.33
• LOG S: -3.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6