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

• ChemBase编号: 350997
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28FN3O2/c1-15-21(16(2)27-23-15)14-24-11-17-3-6-19(13-24)25(12-17)9-10-26-20-7-4-18(22)5-8-20/h4-5,7-8,17,19H,3,6,9-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: JMUDMZICGWCIOI-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-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-(4-fluorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[2-(4-fluorophenoxy)ethyl]-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): -0.4645395
• LogD (pH = 7.4): 1.2351177
• Log P: 2.8140767
• 摩尔折射率: 104.424 cm^3
• 极化性: 39.7784 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.31
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6