3-(5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 607246
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1scc(C#CCO)c1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1scc(c1)C#CCO)N(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-16(2)13-7-14(10-19)17(8-13)9-15-6-12(11-20-15)4-3-5-18/h6,11,13-14,18-19H,5,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: OPDJWJOAVQABDH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.051679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5635664
• LogD (pH = 7.4): -1.0192347
• Log P: 0.87052965
• 摩尔折射率: 80.4866 cm^3
• 极化性: 31.692574 Å^3
• 极化表面积: 46.94 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: 0.13
• LOG S: -0.45
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6