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

• ChemBase编号: 382103
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cc4c(OCO4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-20(2)19(24)21-9-14-3-5-15(11-21)22(10-14)18(23)8-13-4-6-16-17(7-13)26-12-25-16/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FKYLBYUOAAWFAF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6325432
• LogD (pH = 7.4): 0.63254374
• Log P: 0.63254374
• 摩尔折射率: 95.3609 cm^3
• 极化性: 37.02768 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2