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

• ChemBase编号: 758245
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(C(=O)CCc2c(onc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C22H28FN3O2/c1-15-21(16(2)28-24-15)9-10-22(27)26-13-18-5-8-20(26)14-25(12-18)11-17-3-6-19(23)7-4-17/h3-4,6-7,18,20H,5,8-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: JOGIIORKCIUZPT-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-(4-fluorobenzyl)-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): 0.18074422
• LogD (pH = 7.4): 1.9479022
• Log P: 2.67583
• 摩尔折射率: 107.4659 cm^3
• 极化性: 40.63139 Å^3
• 极化表面积: 49.58 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: 2.96
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5