(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 762969
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-23(20-10-6-3-7-11-20)22(26)25-16-19-12-13-21(17-25)24(15-19)14-18-8-4-2-5-9-18/h2-11,19,21H,12-17H2,1H3/t19-,21-/m1/s1
• InChIKey: TVPLSFFZCYQZOQ-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49007908
• LogD (pH = 7.4): 2.2479298
• Log P: 3.3305078
• 摩尔折射率: 104.9911 cm^3
• 极化性: 40.757854 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3