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

• ChemBase编号: 475745
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H26N2O/c1-16-5-3-4-6-21(16)18-8-10-19(11-9-18)22(25)24-14-17-7-12-20(15-24)23(2)13-17/h3-6,8-11,17,20H,7,12-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: NJOHJDPVEMKIBN-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[4-(2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[4-(2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[(2'-methyl-4-biphenylyl)carbonyl]-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): 1.0972329
• LogD (pH = 7.4): 2.866452
• Log P: 3.8490908
• 摩尔折射率: 102.9787 cm^3
• 极化性: 40.74627 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: 3.25
• LOG S: -4.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2