3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 433597
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCc2cscc2)CCC1=O
• Canonical SMILES: O=C(NCc1cscc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4S/c23-18(21-11-15-5-8-27-12-15)3-6-20(7-4-19(24)22-20)10-14-1-2-16-17(9-14)26-13-25-16/h1-2,5,8-9,12H,3-4,6-7,10-11,13H2,(H,21,23)(H,22,24)
• InChIKey: YJJGATNVZBRHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.8073435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9655999
• LogD (pH = 7.4): 1.9655999
• Log P: 1.9656
• 摩尔折射率: 100.9285 cm^3
• 极化性: 39.340122 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.19
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7