5-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 824601
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCn2c(C1C)ccc2)Cc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-15-17-5-2-10-22(17)11-12-23(15)19(25)7-9-20(8-6-18(24)21-20)14-16-4-3-13-26-16/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H,21,24)
• InChIKey: RIUOFXRKJYRYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-[3-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-5-(2-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.311854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.167093
• LogD (pH = 7.4): 2.1670935
• Log P: 2.1670935
• 摩尔折射率: 101.9356 cm^3
• 极化性: 39.347363 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.08
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5