(1S,6R)-9-[2-(4-methylbenzoyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 834505
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c(C(=O)c2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C22H24N2O2/c1-15-6-8-16(9-7-15)21(25)19-4-2-3-5-20(19)22(26)24-17-10-11-18(24)14-23-13-12-17/h2-9,17-18,23H,10-14H2,1H3/t17-,18+/m1/s1
• InChIKey: GUDDGCMSAKPHDK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-methylbenzoyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[2-(4-methylbenzoyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: {2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]phenyl}(4-methylphenyl)methanone

理论计算性质

JChem

• LogD (pH = 5.5): 0.42070565
• LogD (pH = 7.4): 2.0575836
• Log P: 3.2933757
• 摩尔折射率: 103.0487 cm^3
• 极化性: 39.539913 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1