(1R,5R)-N,N-dimethyl-6-(4-phenoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 434895
• 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)CCCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(25)22-13-16-10-11-17(15-22)23(14-16)19(24)9-6-12-26-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CKYOJUYBXPJMLT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4-phenoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4-phenoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4-phenoxybutanoyl)-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): 1.2175472
• LogD (pH = 7.4): 1.217548
• Log P: 1.217548
• 摩尔折射率: 100.2886 cm^3
• 极化性: 38.890957 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5