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

• ChemBase编号: 529655
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H22N6O/c1-2-5-16(6-3-1)19-24-23-18(27-19)14-25-11-15-7-8-17(25)13-26(12-15)20-21-9-4-10-22-20/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17-/m1/s1
• InChIKey: UESHYUKLONMBOH-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24360158
• LogD (pH = 7.4): 1.7966045
• Log P: 2.0576205
• 摩尔折射率: 114.9352 cm^3
• 极化性: 39.460323 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.9
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4