[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 615872
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1c2c(OCCO2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C16H24N2O5S/c1-17(2)8-12-9-18(10-13(12)11-19)24(20,21)15-5-3-4-14-16(15)23-7-6-22-14/h3-5,12-13,19H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: WGYJDGUOSRRGLP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6989129
• LogD (pH = 7.4): -2.2153718
• Log P: -0.4059929
• 摩尔折射率: 90.8375 cm^3
• 极化性: 36.123165 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.47
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4