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

• ChemBase编号: 820862
• 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)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1ccc(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(20,21)17-8-11-4-5-12(10-17)18(9-11)15(19)13-6-7-14(22-3)23-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: YVHFPWPXVXOOCG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-methoxyfuran-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(5-methoxyfuran-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(5-methoxy-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): -0.6064601
• LogD (pH = 7.4): -0.6064588
• Log P: -0.6064588
• 摩尔折射率: 87.349 cm^3
• 极化性: 34.64862 Å^3
• 极化表面积: 83.3 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: 0
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 2