(1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 377096
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3c(Cl)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-19-14-8-6-13(17(19)22)10-20(11-14)16(21)9-7-12-4-2-3-5-15(12)18/h2-5,13-14H,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: BDZQQRLWHGZBBN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-chlorophenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0576863
• LogD (pH = 7.4): 2.0576868
• Log P: 2.0576868
• 摩尔折射率: 85.9317 cm^3
• 极化性: 33.42709 Å^3
• 极化表面积: 40.62 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: 2.26
• LOG S: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3