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

• ChemBase编号: 494834
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(23,24)19-10-14-6-7-15(12-19)20(11-14)17(22)9-13-4-3-5-16(21)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OEYDPQJEFSBOEO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.3
• 极化表面积: 81.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.43806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07822367
• LogD (pH = 7.4): 0.07433777
• Log P: 0.07827491
• 摩尔折射率: 95.2739 cm^3
• 极化性: 37.818832 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2