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

• ChemBase编号: 373556
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3nc(sc3)C)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H28N4O2S/c1-13-19-15(12-25-13)11-20-5-7-21(8-6-20)17(24)14-9-16(23)22(10-14)18(2,3)4/h12,14H,5-11H2,1-4H3
• InChIKey: TYGSIKZTOOTOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-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): -0.07182077
• LogD (pH = 7.4): 0.14833795
• Log P: 0.15201001
• 摩尔折射率: 98.4513 cm^3
• 极化性: 38.160725 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: 0.49
• LOG S: -2.28
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4