(1R,5R)-N,N-dimethyl-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 395387
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(24)21-12-15-8-9-16(14-21)22(13-15)18(23)10-11-25-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PHCPMIOJJOEXFM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92888623
• LogD (pH = 7.4): 0.9288868
• Log P: 0.9288868
• 摩尔折射率: 95.5336 cm^3
• 极化性: 37.05285 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4