(1R,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 720422
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-10-6-14(11(2)21-10)15(18)17-8-12-4-5-13(17)9-16(7-12)22(3,19)20/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: UIYUPZUOCGWALD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050254833
• LogD (pH = 7.4): -0.050254714
• Log P: -0.050254714
• 摩尔折射率: 83.4863 cm^3
• 极化性: 32.243137 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.74
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1