1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 768010
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-21(19-9-5-2-6-10-19)22(26)24-15-18-11-12-20(24)16-23(14-18)13-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/t18-,20+/m0/s1
• InChIKey: XHBLGHBPSZBSRW-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1210281
• LogD (pH = 7.4): 2.817235
• Log P: 3.2725759
• 摩尔折射率: 102.3554 cm^3
• 极化性: 39.668655 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4