N-(2-hydroxyethyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 665720
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: N1(C(c2sc(C(=O)NCCO)cc2)CCC1)C(=O)CSc1ncccc1
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CSc1ccccn1
• InChI: InChI=1S/C18H21N3O3S2/c22-11-9-20-18(24)15-7-6-14(26-15)13-4-3-10-21(13)17(23)12-25-16-5-1-2-8-19-16/h1-2,5-8,13,22H,3-4,9-12H2,(H,20,24)
• InChIKey: KYCSAYBEQVLMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-{1-[(2-pyridinylthio)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.910779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4020325
• LogD (pH = 7.4): 1.4048437
• Log P: 1.4048798
• 摩尔折射率: 103.5865 cm^3
• 极化性: 39.47338 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.63
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7