1-(3-chloro-4-methoxyphenyl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 843305
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)CC(C(=O)N2Cc3n(ccc3)CC2)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C19H20ClN3O3/c1-26-17-5-4-14(10-16(17)20)23-11-13(9-18(23)24)19(25)22-8-7-21-6-2-3-15(21)12-22/h2-6,10,13H,7-9,11-12H2,1H3
• InChIKey: BXIAYZKUZXEWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-one
• 别名: 1-(3-chloro-4-methoxyphenyl)-4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.265808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5439695
• LogD (pH = 7.4): 1.5439696
• Log P: 1.5439696
• 摩尔折射率: 98.0783 cm^3
• 极化性: 37.754665 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3