1-ethyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 658769
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: C1(C(=O)N2CCN(Cc3nc(sc3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H24N4O2S/c1-3-19-9-13(8-15(19)21)16(22)20-6-4-18(5-7-20)10-14-11-23-12(2)17-14/h11,13H,3-10H2,1-2H3
• InChIKey: RWFYLYXZODIXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76897246
• LogD (pH = 7.4): -0.54881376
• Log P: -0.5451417
• 摩尔折射率: 89.3943 cm^3
• 极化性: 34.49349 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.79
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4