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

• ChemBase编号: 726994
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3oc(cc3)CO)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O5S/c1-16(2)24(21,22)17-7-11-3-4-12(9-17)18(8-11)15(20)14-6-5-13(10-19)23-14/h5-6,11-12,19H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: UAHYQZMABUIFBD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3854285
• LogD (pH = 7.4): -1.3854274
• Log P: -1.3854271
• 摩尔折射率: 88.3259 cm^3
• 极化性: 34.58717 Å^3
• 极化表面积: 94.3 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: 1
• Log P: -1.84
• LOG S: -1.54
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2