6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase编号: 397302
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: c1(nc(cs1)CNC(=O)C1NC(=O)C(SC1)(C)C)N1CCCC1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H22N4O2S2/c1-15(2)13(21)18-11(9-23-15)12(20)16-7-10-8-22-14(17-10)19-5-3-4-6-19/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: CXNDREZPDQEPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1464031
• LogD (pH = 7.4): 1.1465707
• Log P: 1.1467843
• 摩尔折射率: 92.5747 cm^3
• 极化性: 35.433628 Å^3
• 极化表面积: 74.33 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: -0.2
• LOG S: -2.92
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4