N,N-dimethyl-2-[(1S,5R)-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 528593
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCOc2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(25)15-22-12-16-8-9-17(14-22)23(13-16)19(24)10-11-26-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KSPNNOGEIPDQIK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1024005
• LogD (pH = 7.4): 0.44784266
• Log P: 0.7065787
• 摩尔折射率: 100.4925 cm^3
• 极化性: 39.27694 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6