N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 555361
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOc1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCOc1ccccc1)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)19(24)15-23-17-10-9-16(20(23)25)13-22(14-17)11-6-12-26-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QECWZXPGRJIMQZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7163099
• LogD (pH = 7.4): 0.049949918
• Log P: 0.7702414
• 摩尔折射率: 100.6506 cm^3
• 极化性: 39.276962 Å^3
• 极化表面积: 53.09 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: 1.63
• LOG S: -3.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7