(1R,5R)-6-methyl-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 342287
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-22-13-16-10-11-20(22)15-23(14-16)21(24)19-9-5-8-18(12-19)17-6-3-2-4-7-17/h2-9,12,16,20H,10-11,13-15H2,1H3/t16-,20-/m1/s1
• InChIKey: APANZXZIILHZLL-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-biphenylylcarbonyl)-6-methyl-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): 0.5930725
• LogD (pH = 7.4): 2.3630757
• Log P: 3.3356693
• 摩尔折射率: 97.9375 cm^3
• 极化性: 38.98079 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2