(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 349282
• 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[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(22,23)21-12-15-3-5-16(13-21)20(11-15)10-14-4-6-17-18(9-14)25-8-7-24-17/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JNPRNNWARTYIHH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.115694
• LogD (pH = 7.4): 0.35679823
• Log P: 0.55821174
• 摩尔折射率: 99.8699 cm^3
• 极化性: 39.98047 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.32
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2