(1R,5R)-6-benzyl-3-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 667798
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)c2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-17-7-10-20(11-8-17)22(25)24-15-19-9-12-21(16-24)23(14-19)13-18-5-3-2-4-6-18/h2-8,10-11,19,21H,9,12-16H2,1H3/t19-,21-/m1/s1
• InChIKey: CKCGHBZWSKSZCQ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(4-methylbenzoyl)-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): 1.088517
• LogD (pH = 7.4): 2.8468091
• Log P: 3.9263384
• 摩尔折射率: 102.4551 cm^3
• 极化性: 39.346386 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: 3.09
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3