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

• ChemBase编号: 491567
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(25)22-12-16-7-9-17(14-22)23(13-16)19(24)10-8-15-5-4-6-18(11-15)26-3/h4-6,11,16-17H,7-10,12-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: AUXHCHWEQAXBSS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethyl-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): 1.296207
• LogD (pH = 7.4): 1.2962077
• Log P: 1.2962077
• 摩尔折射率: 100.6582 cm^3
• 极化性: 38.88837 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: 2.43
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4