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

• ChemBase编号: 551576
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(no3)c3ccc(cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-3-6-16(7-4-14)19-9-18(25-20-19)13-21-10-15-5-8-17(21)12-22(11-15)26(2,23)24/h3-4,6-7,9,15,17H,5,8,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PJAPKJNKPXAFOV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3-(methylsulfonyl)-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): 0.079542235
• LogD (pH = 7.4): 1.6278042
• Log P: 1.8848251
• 摩尔折射率: 101.4693 cm^3
• 极化性: 40.97308 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.58
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3