5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

• ChemBase编号: 474387
• 分子式: C16H23F3N2OS
• 平均质量: 348.4268296
• 单一同位素质量: 348.14831903
• SMILES: s1c(C2N(CC(C)(C)C)CCC2)ccc1C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC(C)(C)C)NCC(F)(F)F
• InChI: InChI=1S/C16H23F3N2OS/c1-15(2,3)10-21-8-4-5-11(21)12-6-7-13(23-12)14(22)20-9-16(17,18)19/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,22)
• InChIKey: QZOBGVYNOOWBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-2-pyrrolidinyl]-N-(2,2,2-trifluoroethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.827938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98665357
• LogD (pH = 7.4): 2.6601672
• Log P: 4.0772448
• 摩尔折射率: 86.0534 cm^3
• 极化性: 32.180817 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5