1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 636012
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C20H27N3O2/c24-19-7-4-10-21(19)15-20(25)23-13-17-8-9-18(14-23)22(12-17)11-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t17-,18-/m1/s1
• InChIKey: JDRVPOVURXZLIR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.46041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0158615
• LogD (pH = 7.4): -0.27506006
• Log P: 0.90413845
• 摩尔折射率: 97.3389 cm^3
• 极化性: 37.864147 Å^3
• 极化表面积: 43.86 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: 1.43
• LOG S: -2.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4