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

• ChemBase编号: 463352
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)C)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-5-7-16(9-14(13)2)18(23)22-11-15-6-8-17(22)12-21(10-15)19(24)20(3)4/h5,7,9,15,17H,6,8,10-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: WUUFQPZZEHRVLB-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0559876
• 摩尔折射率: 95.625 cm^3
• 极化性: 35.993732 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.055987
• LogD (pH = 7.4): 2.0559876

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0