3-{2-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 485036
• 分子式: C18H25N5O4S
• 平均质量: 407.4872
• 单一同位素质量: 407.16272531
• SMILES: c1(nc2n(c1CNCCN1C(=O)OCC1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCN1CCOC1=O)ccs2
• InChI: InChI=1S/C18H25N5O4S/c1-12-10-22(11-13(2)27-12)16(24)15-14(23-6-8-28-17(23)20-15)9-19-3-4-21-5-7-26-18(21)25/h6,8,12-13,19H,3-5,7,9-11H2,1-2H3/t12-,13+
• InChIKey: ICVNOIJQATUCSV-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-(2-{[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.959631
• LogD (pH = 7.4): -0.2562065
• Log P: 0.2633981
• 摩尔折射率: 114.9947 cm^3
• 极化性: 39.71257 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.9
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6