(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 769181
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1sccc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H23N3O3S2/c1-12-16(13(2)23-18-12)11-19-8-14-5-6-15(10-19)20(9-14)25(21,22)17-4-3-7-24-17/h3-4,7,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NGGBCMKQOMTUQX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(2-thienylsulfonyl)-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): 0.3098813
• LogD (pH = 7.4): 1.6673514
• Log P: 1.8102224
• 摩尔折射率: 97.9423 cm^3
• 极化性: 38.25531 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: 2.14
• LOG S: -2.8
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3