(1R,5R)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 378356
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(24)21-10-13-5-6-14(12-21)22(11-13)18(23)16-8-7-15(25-3)9-17(16)26-4/h7-9,13-14H,5-6,10-12H2,1-4H3/t13-,14+/m0/s1
• InChIKey: GUMUPJHOIOEUFI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.7138018
• LogD (pH = 7.4): 0.7138024
• Log P: 0.7138024
• 摩尔折射率: 98.469 cm^3
• 极化性: 37.53976 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4