1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 784129
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nccnc2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H19ClN4O3/c1-22(11-13-9-20-5-6-21-13)18(25)12-7-17(24)23(10-12)14-3-4-16(26-2)15(19)8-14/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: UXISDNXNQGVYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(2-pyrazinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13805738
• LogD (pH = 7.4): 0.13806024
• Log P: 0.13806027
• 摩尔折射率: 95.6783 cm^3
• 极化性: 37.16602 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.28
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5