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

• ChemBase编号: 842300
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3oc(nn3)c3occc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-17(14(2)28-23-13)11-24-8-15-5-6-16(10-24)25(9-15)12-19-21-22-20(27-19)18-4-3-7-26-18/h3-4,7,15-16H,5-6,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QOKBTHGLBNFMMX-JKSUJKDBSA-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-(furan-2-yl)-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-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-{[5-(2-furyl)-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): -1.941474
• LogD (pH = 7.4): -0.17341693
• Log P: 0.8914214
• 摩尔折射率: 116.0131 cm^3
• 极化性: 39.897015 Å^3
• 极化表面积: 84.57 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: 8
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.26
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 5