5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 474784
• 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)Nc3ccncc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccncc1)CC1=CCCCC1
• InChI: InChI=1S/C22H25N3O2S/c26-21(15-16-5-2-1-3-6-16)25-14-4-7-18(25)19-8-9-20(28-19)22(27)24-17-10-12-23-13-11-17/h5,8-13,18H,1-4,6-7,14-15H2,(H,23,24,27)
• InChIKey: HOLAPSDWHGMASV-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-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(1-cyclohexen-1-ylacetyl)-2-pyrrolidinyl]-N-4-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.252819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1247318
• LogD (pH = 7.4): 3.417026
• Log P: 3.423159
• 摩尔折射率: 112.761 cm^3
• 极化性: 42.3201 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