[(3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 771955
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H26N2O5S/c1-17(2)8-12-9-18(10-13(12)11-19)24(20,21)14-5-6-15(22-3)16(7-14)23-4/h5-7,12-13,19H,8-11H2,1-4H3/t12-,13-/m1/s1
• InChIKey: ZFOSERUITQFCJH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3,4-dimethoxyphenyl)sulfonyl]-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): -3.5273879
• LogD (pH = 7.4): -2.0438468
• Log P: -0.23446794
• 摩尔折射率: 92.8065 cm^3
• 极化性: 36.83633 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.06
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6