(1R,5R)-6-benzyl-3-(2-methoxy-6-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 843670
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2c(OC)cccc2C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-7-6-10-21(27-2)22(17)23(26)25-15-19-11-12-20(16-25)24(14-19)13-18-8-4-3-5-9-18/h3-10,19-20H,11-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: YMXQXLNHLMXECH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(2-methoxy-6-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2-methoxy-6-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(2-methoxy-6-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0119551
• LogD (pH = 7.4): 2.7807343
• Log P: 3.7686672
• 摩尔折射率: 108.9183 cm^3
• 极化性: 41.848034 Å^3
• 极化表面积: 32.78 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: 3.36
• LOG S: -4.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4