(1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 513442
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-5-4-6-19(11-16)22-23-21(17(2)27-22)15-24-12-18-7-8-20(14-24)25(13-18)9-10-26-3/h4-6,11,18,20H,7-10,12-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: WSSZDCUXIPEYMG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21555904
• LogD (pH = 7.4): 1.4449089
• Log P: 3.045989
• 摩尔折射率: 118.9954 cm^3
• 极化性: 42.663574 Å^3
• 极化表面积: 41.74 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: 2.89
• LOG S: -3.35
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6