(1S,5R)-6-propyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 551900
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc(no3)c3cnccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c1-2-10-25-16-6-5-15(20(25)27)12-24(13-16)18(26)8-7-17-22-19(23-28-17)14-4-3-9-21-11-14/h3-4,9,11,15-16H,2,5-8,10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: MODQIQMLGOZQNG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2053024
• LogD (pH = 7.4): 1.2110156
• Log P: 1.211089
• 摩尔折射率: 113.6952 cm^3
• 极化性: 39.755657 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.53
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6