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

• ChemBase编号: 383764
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)N1CCCC1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H28N4O3S/c1-13-17(14(2)24-18-13)12-19-9-15-5-6-16(11-19)21(10-15)25(22,23)20-7-3-4-8-20/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NNTGYILKYIUHPP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(1-pyrrolidinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6259668
• LogD (pH = 7.4): -0.09574018
• Log P: 0.14635356
• 摩尔折射率: 97.6367 cm^3
• 极化性: 38.15459 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.96
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2