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

• ChemBase编号: 342378
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccccc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15-20(16(2)27-22-15)14-24-18-9-8-17(21(24)25)12-23(13-18)10-11-26-19-6-4-3-5-7-19/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WEDWFLKPWKKHCU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28115728
• LogD (pH = 7.4): 1.4533457
• Log P: 2.011839
• 摩尔折射率: 103.8808 cm^3
• 极化性: 39.8041 Å^3
• 极化表面积: 58.81 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: 2.33
• LOG S: -3.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6