2-({4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 348098
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C16H24N2O3S/c1-17(2)13-9-14(11-20)18(10-13)16(21)12-3-5-15(6-4-12)22-8-7-19/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LRKAERLMWYHYET-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 14.943097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.588566
• LogD (pH = 7.4): -0.8371919
• Log P: 0.2861794
• 摩尔折射率: 90.7324 cm^3
• 极化性: 34.82213 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.24
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6