3-{methyl[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 736663
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CC(=O)N(CC2)c2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c1-19(16-8-12-26(24,25)14-16)9-7-17(22)20-10-11-21(18(23)13-20)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: LBYJWBTWNFEPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{methyl[3-oxo-3-(3-oxo-4-phenylpiperazin-1-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: 4-[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302879
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.644979
• LogD (pH = 7.4): -1.2357633
• Log P: -1.069515
• 摩尔折射率: 98.4475 cm^3
• 极化性: 39.11573 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.84
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5