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

• ChemBase编号: 824115
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(oc(c3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11-7-15(12(2)23-11)16(20)19-9-13-5-6-14(19)10-18(8-13)24(21,22)17(3)4/h7,13-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DYIMMRRDBMHGIY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.058958437
• LogD (pH = 7.4): -0.058957003
• Log P: -0.058956984
• 摩尔折射率: 92.0544 cm^3
• 极化性: 35.600376 Å^3
• 极化表面积: 74.07 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: 0.09
• LOG S: -3.18
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 1