2-[(1S,5R)-6-[3-(4-fluorophenoxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 353193
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(2)20(25)15-23-12-16-4-7-18(14-23)24(13-16)10-3-11-26-19-8-5-17(21)6-9-19/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: CAPXFJYZEWTVCB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[3-(4-fluorophenoxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[3-(4-fluorophenoxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[3-(4-fluorophenoxy)propyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6909978
• LogD (pH = 7.4): -0.0033549254
• Log P: 1.5724792
• 摩尔折射率: 101.1938 cm^3
• 极化性: 39.249718 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7