1-[2-(3-chlorophenyl)ethyl]-4-{[(2-ethylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 839567
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCc1ncc(cn1)CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-2-18-22-11-15(12-23-18)10-21-17-9-19(25)24(13-17)7-6-14-4-3-5-16(20)8-14/h3-5,8,11-12,17,21H,2,6-7,9-10,13H2,1H3
• InChIKey: NGSWNVZRCRGISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(2-ethylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(2-ethylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(2-ethyl-5-pyrimidinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19178806
• LogD (pH = 7.4): 1.9340593
• Log P: 2.573452
• 摩尔折射率: 99.4948 cm^3
• 极化性: 38.49618 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6