(1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 633720
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)c1cc(F)ccc1)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H25FN4O2/c22-17-6-2-5-15(9-17)20-24-23-19(28-20)13-25-11-16-7-8-18(12-25)26(21(16)27)10-14-3-1-4-14/h2,5-6,9,14,16,18H,1,3-4,7-8,10-13H2/t16-,18+/m0/s1
• InChIKey: VXNOYRRWCXWVRC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-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): 0.90226406
• LogD (pH = 7.4): 2.0418136
• Log P: 2.1195366
• 摩尔折射率: 114.259 cm^3
• 极化性: 39.885815 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5