(1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492024
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C23H28N2O/c1-17-7-9-18(10-8-17)13-20-5-3-4-6-22(20)23(26)25-15-19-11-12-21(25)16-24(2)14-19/h3-10,19,21H,11-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: CKTLIHMLIATPLN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[2-(4-methylbenzyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5391548
• LogD (pH = 7.4): 3.3081365
• Log P: 4.293659
• 摩尔折射率: 107.5797 cm^3
• 极化性: 41.113792 Å^3
• 极化表面积: 23.55 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: 3.59
• LOG S: -4.81
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3