(2R)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 840395
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c(NC(=O)[C@@H]2NC(=O)CC2)cccc1Cl)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C17H23ClN4O2/c1-2-21-8-10-22(11-9-21)16-12(18)4-3-5-13(16)20-17(24)14-6-7-15(23)19-14/h3-5,14H,2,6-11H2,1H3,(H,19,23)(H,20,24)/t14-/m1/s1
• InChIKey: QNPPAEWZSHBONH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• 别名: (2R)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.681326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.053951163
• LogD (pH = 7.4): 1.3133162
• Log P: 1.4606483
• 摩尔折射率: 96.3972 cm^3
• 极化性: 36.103012 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.7
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4