(1R,5R)-6-(4-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 828781
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(cc3)O)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-17(2)24(22,23)18-9-12-3-6-14(11-18)19(10-12)16(21)13-4-7-15(20)8-5-13/h4-5,7-8,12,14,20H,3,6,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VECAWMOAIWDNBC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(4-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(4-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(4-hydroxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.458134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09763307
• LogD (pH = 7.4): 0.061935972
• Log P: 0.09810953
• 摩尔折射率: 91.2225 cm^3
• 极化性: 35.77746 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -0.99
• LOG S: -1.66
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1