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

• ChemBase编号: 636787
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1)C
• InChI: InChI=1S/C19H31N3O3S/c1-20(2)26(23,24)22-14-18-9-10-19(15-22)21(13-18)11-6-12-25-16-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: KYHQLIOVMXSWTQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[3-(benzyloxy)propyl]-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): -1.538647
• LogD (pH = 7.4): 0.23489036
• Log P: 1.0580634
• 摩尔折射率: 104.8214 cm^3
• 极化性: 41.8633 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6