({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 686370
• 分子式: C17H26N4O2S2
• 平均质量: 382.54394
• 单一同位素质量: 382.14971809
• SMILES: c1(nc2n(c1CNCCCSC)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSCCCNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H26N4O2S2/c1-12-10-20(11-13(2)23-12)16(22)15-14(9-18-5-4-7-24-3)21-6-8-25-17(21)19-15/h6,8,12-13,18H,4-5,7,9-11H2,1-3H3/t12-,13+
• InChIKey: ZMAWHHKFCINHNA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2513106
• LogD (pH = 7.4): 0.41001529
• Log P: 1.5783293
• 摩尔折射率: 114.8871 cm^3
• 极化性: 39.65302 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.24
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6