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

• ChemBase编号: 521043
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3ccc(cc3)O)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(24,25)20-11-15-3-7-16(13-20)21(12-15)18(23)10-6-14-4-8-17(22)9-5-14/h4-5,8-9,15-16,22H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FOOLITMJYPVTMK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52279925
• LogD (pH = 7.4): 0.5194684
• Log P: 0.5228436
• 摩尔折射率: 99.8749 cm^3
• 极化性: 39.653946 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.84
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3