1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methanesulfonylethan-1-one

• ChemBase编号: 587349
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CS(=O)(=O)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-11-15(12(2)23-17-11)9-18-6-13-4-5-14(8-18)19(7-13)16(20)10-24(3,21)22/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AVGWOWWQRSGJNN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methanesulfonylethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methanesulfonylethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(methylsulfonyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.5371895
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6856941
• LogD (pH = 7.4): -0.94748056
• Log P: -0.8888555
• 摩尔折射率: 91.6515 cm^3
• 极化性: 35.627457 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.94
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4