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

• ChemBase编号: 564310
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3oc(cc3)COC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O5S/c1-17(2)25(21,22)18-8-12-4-5-13(10-18)19(9-12)16(20)15-7-6-14(24-15)11-23-3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JYSJSJYGCVMVKZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[5-(methoxymethyl)-2-furoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.742302
• LogD (pH = 7.4): -0.7423007
• Log P: -0.7423006
• 摩尔折射率: 93.0771 cm^3
• 极化性: 36.480576 Å^3
• 极化表面积: 83.3 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: -0.92
• LOG S: -2.43
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 3