(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 459148
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)Cc1c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H26FN3O2/c1-15-21(16(2)28-24-15)14-26-20-10-7-18(22(26)27)12-25(13-20)11-3-4-17-5-8-19(23)9-6-17/h3-6,8-9,18,20H,7,10-14H2,1-2H3/b4-3+/t18-,20+/m0/s1
• InChIKey: CWOYHSRBTIDDTJ-ABQVSZSXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8537975
• LogD (pH = 7.4): 2.4910243
• Log P: 2.8448799
• 摩尔折射率: 108.4762 cm^3
• 极化性: 40.458935 Å^3
• 极化表面积: 49.58 Å^2