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

• ChemBase编号: 368777
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: N1(C(=O)CC2=CCCCC2)C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccccn1)CC1=CCCCC1
• InChI: InChI=1S/C22H25N3O2S/c26-21(15-16-7-2-1-3-8-16)25-14-6-9-17(25)18-11-12-19(28-18)22(27)24-20-10-4-5-13-23-20/h4-5,7,10-13,17H,1-3,6,8-9,14-15H2,(H,23,24,27)
• InChIKey: HIXNWAMQADCGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• 别名: 5-[1-(1-cyclohexen-1-ylacetyl)-2-pyrrolidinyl]-N-2-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.000273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.016994
• LogD (pH = 7.4): 4.0175047
• Log P: 4.0176163
• 摩尔折射率: 113.0745 cm^3
• 极化性: 42.32428 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5