1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase编号: 404487
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: N1(C(=O)CCc2oc(c3sccc3)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C18H23NO3S/c1-17(2)11-19(12-18(17,3)21)16(20)9-7-13-6-8-14(22-13)15-5-4-10-23-15/h4-6,8,10,21H,7,9,11-12H2,1-3H3
• InChIKey: LERGGSMWCJTMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• 别名: 3,4,4-trimethyl-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4550374
• LogD (pH = 7.4): 2.4550376
• Log P: 2.4550376
• 摩尔折射率: 90.2871 cm^3
• 极化性: 36.32326 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4