(1S,5R)-3-(4-oxo-4-phenylbutyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 749059
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCC(=O)c1ccccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-2-12-22-18-11-10-17(20(22)24)14-21(15-18)13-6-9-19(23)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/t17-,18+/m0/s1
• InChIKey: ATJCMSYOXPOKTO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-oxo-4-phenylbutyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-oxo-4-phenylbutyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-oxo-4-phenylbutyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.345129
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48612624
• LogD (pH = 7.4): 1.1978147
• Log P: 2.5850658
• 摩尔折射率: 96.1615 cm^3
• 极化性: 37.44152 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7