(1S,5R)-6-propyl-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 770557
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3cnccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H25N3O2/c1-2-10-21-16-7-6-15(18(21)23)12-20(13-16)17(22)8-5-14-4-3-9-19-11-14/h3-4,9,11,15-16H,2,5-8,10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: BUPOFJLFGXSFJA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(3-pyridin-3-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0233879
• LogD (pH = 7.4): 1.1139778
• Log P: 1.1152999
• 摩尔折射率: 88.2426 cm^3
• 极化性: 34.33097 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5