[(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethoxy-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 524374
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1c(ccc(c1)C)OCC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)C
• InChI: InChI=1S/C17H28N2O4S/c1-5-23-16-7-6-13(2)8-17(16)24(21,22)19-10-14(9-18(3)4)15(11-19)12-20/h6-8,14-15,20H,5,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: YGRJJUQMAYTPSB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4994872
• LogD (pH = 7.4): -1.0159463
• Log P: 0.79343265
• 摩尔折射率: 96.1331 cm^3
• 极化性: 37.893356 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.15
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6