3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 838052
• 分子式: C14H20ClN3O4S
• 平均质量: 361.8443
• 单一同位素质量: 361.08630482
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cc(no3)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H20ClN3O4S/c1-23(20,21)17-7-10-2-3-11(9-17)18(8-10)14(19)5-4-12-6-13(15)16-22-12/h6,10-11H,2-5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: QOEFNTMOXINVTQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1R*,5R*)-6-[3-(3-chloroisoxazol-5-yl)propanoyl]-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): -0.21202824
• LogD (pH = 7.4): -0.21202792
• Log P: -0.21202792
• 摩尔折射率: 86.6655 cm^3
• 极化性: 33.78464 Å^3
• 极化表面积: 83.72 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: 0.61
• LOG S: -2.36
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3