(1S,5R)-3-[2-(2-ethoxyethoxy)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369347
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2c(OCCOCC)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CCC
• InChI: InChI=1S/C21H30N2O4/c1-3-11-23-17-10-9-16(20(23)24)14-22(15-17)21(25)18-7-5-6-8-19(18)27-13-12-26-4-2/h5-8,16-17H,3-4,9-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KLXDTHZKHJTFNL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.060399
• LogD (pH = 7.4): 2.0603995
• Log P: 2.0603995
• 摩尔折射率: 104.0024 cm^3
• 极化性: 40.078484 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8