methyl 3-{3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamido}thiophene-2-carboxylate

• ChemBase编号: 433957
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(c(NC(=O)CCN2C(c3ncccc3)CCC2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H21N3O3S/c1-24-18(23)17-14(8-12-25-17)20-16(22)7-11-21-10-4-6-15(21)13-5-2-3-9-19-13/h2-3,5,8-9,12,15H,4,6-7,10-11H2,1H3,(H,20,22)
• InChIKey: IIFINQDYRDPIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamido}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propanamido}thiophene-2-carboxylate
• 别名: methyl 3-{[3-(2-pyridin-2-ylpyrrolidin-1-yl)propanoyl]amino}thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.748454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81536126
• LogD (pH = 7.4): 2.5502887
• Log P: 3.1118522
• 摩尔折射率: 97.1844 cm^3
• 极化性: 37.030647 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7