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

• ChemBase编号: 845774
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3oc(cc3)COC)C[C@H](C1)CC2)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S/c1-21-10-13-5-6-14(22-13)15(18)17-8-11-3-4-12(17)9-16(7-11)23(2,19)20/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FKZBZEWYGRDMDU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[5-(methoxymethyl)-2-furoyl]-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): -0.7335984
• LogD (pH = 7.4): -0.73359835
• Log P: -0.73359835
• 摩尔折射率: 84.509 cm^3
• 极化性: 33.126804 Å^3
• 极化表面积: 80.06 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: 0.35
• LOG S: -3.31
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3