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

• ChemBase编号: 736515
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-17(2)8-13-9-18(10-14(13)11-19)16(20)12-4-6-15(7-5-12)23(3,21)22/h4-7,13-14,19H,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PUXTVRQYCLAPNT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methanesulfonylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methanesulfonylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1276503
• LogD (pH = 7.4): -2.6449113
• Log P: -0.83420736
• 摩尔折射率: 90.8042 cm^3
• 极化性: 35.320538 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.4
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5