2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 325611
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CCC)c1ccccc1)Cc1sccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C25H30N2O4S/c1-2-12-26(17-20-10-6-13-31-20)22(28)15-25(19-8-4-3-5-9-19)16-23(29)27(24(25)30)18-21-11-7-14-32-21/h3-5,7-9,11,14,20H,2,6,10,12-13,15-18H2,1H3
• InChIKey: HRYYHQLUBDSLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1630192
• LogD (pH = 7.4): 3.1630194
• Log P: 3.1630194
• 摩尔折射率: 123.2604 cm^3
• 极化性: 47.938015 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.82
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7