(1R,5R)-6-[2-(benzyloxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 404586
• 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)COCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)COCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(24)21-10-16-8-9-17(12-21)22(11-16)18(23)14-25-13-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: MGWIEHFKUTWPAO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(benzyloxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(benzyloxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(benzyloxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.76143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7253216
• LogD (pH = 7.4): 0.725322
• Log P: 0.72532207
• 摩尔折射率: 95.9381 cm^3
• 极化性: 37.06319 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: 2.34
• LOG S: -3.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4