N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 483043
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nccnc2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)15-4-6-18(7-5-15)24-12-16(10-19(24)25)20(26)23(3)13-17-11-21-8-9-22-17/h4-9,11,14,16H,10,12-13H2,1-3H3
• InChIKey: ZKRXGGLGSNZGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-(2-pyrazinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266941
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93669313
• LogD (pH = 7.4): 0.936696
• Log P: 0.936696
• 摩尔折射率: 98.6011 cm^3
• 极化性: 38.141277 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.53
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5