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

• ChemBase编号: 760641
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nc2c(cc1)cccc2)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H27N5O2S/c1-16-12-28(13-17(2)31-16)23(30)22-21(29-10-11-32-24(29)26-22)15-27(3)14-19-9-8-18-6-4-5-7-20(18)25-19/h4-11,16-17H,12-15H2,1-3H3/t16-,17+
• InChIKey: RFFUIZGWEIMCNW-CALCHBBNSA-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)(methyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(2-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.14711
• LogD (pH = 7.4): 2.8907897
• Log P: 2.9167407
• 摩尔折射率: 136.3562 cm^3
• 极化性: 49.07554 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5