(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 835507
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H28FN3O/c1-16-22(17(2)27-24-16)15-25-12-19-7-10-21(14-25)26(13-19)11-3-4-18-5-8-20(23)9-6-18/h3-6,8-9,19,21H,7,10-15H2,1-2H3/b4-3+/t19-,21+/m0/s1
• InChIKey: PRFFTUAFGDHOBB-AWJROHARSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20079352
• LogD (pH = 7.4): 1.8459622
• Log P: 3.504416
• 摩尔折射率: 108.803 cm^3
• 极化性: 40.759697 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.51
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5