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

• ChemBase编号: 365893
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)COc2ccc(F)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26FN3O3/c1-21(2)18(24)12-22-9-14-3-6-16(11-22)23(10-14)19(25)13-26-17-7-4-15(20)5-8-17/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XIFXWDUZUCHUDC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0751375
• LogD (pH = 7.4): 0.4056092
• Log P: 0.61226785
• 摩尔折射率: 96.0095 cm^3
• 极化性: 37.136257 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5