(1S,5R)-6-(cyclobutylmethyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452808
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(oc(n1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O/c1-2-7-18(8-3-1)21-23-22-20(26-21)15-24-11-17-9-10-19(14-24)25(13-17)12-16-5-4-6-16/h1-3,7-8,16-17,19H,4-6,9-15H2/t17-,19+/m0/s1
• InChIKey: GIAPWQYGVQXPKN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88148826
• LogD (pH = 7.4): 1.1942947
• Log P: 2.6363707
• 摩尔折射率: 114.3694 cm^3
• 极化性: 40.530964 Å^3
• 极化表面积: 45.4 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: 2.73
• LOG S: -3.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5