(1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 347587
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(no3)C3CCCCC3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H29N3O3S/c1-25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-18(19-24-17)15-5-3-2-4-6-15/h9,14-16H,2-8,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: QYQZMIPTTAOWKZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-cyclohexyl-5-isoxazolyl)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): 0.18083325
• LogD (pH = 7.4): 1.4666955
• Log P: 1.5832003
• 摩尔折射率: 97.4576 cm^3
• 极化性: 38.534054 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: 2.39
• LOG S: -2.91
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3