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

• ChemBase编号: 418982
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O2/c1-15-20(16(2)29-25-15)13-26-10-17-8-9-19(12-26)27(11-17)14-21-23-24-22(28-21)18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: VTWFDFJHKBOMQH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.031996
• LogD (pH = 7.4): 0.73613715
• Log P: 1.8311747
• 摩尔折射率: 123.6222 cm^3
• 极化性: 42.983364 Å^3
• 极化表面积: 71.43 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.37
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5