(1R,6S)-3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 710845
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H24N2O4S/c1-18-13-3-4-14(18)12-19(8-7-13)24(20,21)15-5-6-16-17(11-15)23-10-2-9-22-16/h5-6,11,13-14H,2-4,7-10,12H2,1H3/t13-,14+/m0/s1
• InChIKey: PULOFRTWQLLOSH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2984865
• LogD (pH = 7.4): 0.4440366
• Log P: 1.0321319
• 摩尔折射率: 91.629 cm^3
• 极化性: 36.582035 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1