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

• ChemBase编号: 539775
• 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(Cc3c(OC)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(15(2)27-22-14)13-24-18-9-8-17(21(24)25)11-23(12-18)10-16-6-4-5-7-20(16)26-3/h4-7,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZLJYVDWCHFROST-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-methoxybenzyl)-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): -0.14642492
• LogD (pH = 7.4): 1.5259143
• Log P: 1.934591
• 摩尔折射率: 104.4044 cm^3
• 极化性: 39.79971 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5