(1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 648307
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2CC[C@H]1CNCC2)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1[C@H]2CCNC[C@@H]1CC2)c1sccc1C
• InChI: InChI=1S/C17H23N3OS/c1-11-6-8-22-16(11)17-19-15(12(2)21-17)10-20-13-3-4-14(20)9-18-7-5-13/h6,8,13-14,18H,3-5,7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ZPZBMWDHJHAUNS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5910016
• LogD (pH = 7.4): -0.12690982
• Log P: 2.5022697
• 摩尔折射率: 99.4725 cm^3
• 极化性: 35.101727 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.88
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3