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

• ChemBase编号: 468389
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)COC)Cc1c(onc1C)C
• Canonical SMILES: COCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O4/c1-11-15(12(2)26-20-11)8-23-14-5-4-13(18(23)24)6-22(7-14)9-17-19-16(10-25-3)21-27-17/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PFGOGMCCVQHKNP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07568955
• LogD (pH = 7.4): 0.4766589
• Log P: 0.4911209
• 摩尔折射率: 98.9621 cm^3
• 极化性: 36.882862 Å^3
• 极化表面积: 97.73 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: 8
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.27
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 6