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

• ChemBase编号: 862469
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(nc2n(c1CNCc1c3c([nH]cc3)ccc1)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(c1CNCc1cccc3c1cc[nH]3)ccs2
• InChI: InChI=1S/C22H25N5O2S/c1-14-12-26(13-15(2)29-14)21(28)20-19(27-8-9-30-22(27)25-20)11-23-10-16-4-3-5-18-17(16)6-7-24-18/h3-9,14-15,23-24H,10-13H2,1-2H3/t14-,15+
• InChIKey: FAYHDBQBCQMFGF-GASCZTMLSA-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)(1H-indol-4-ylmethyl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(1H-indol-4-ylmethyl)amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(1H-indol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.341255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14229836
• LogD (pH = 7.4): 1.5909815
• Log P: 2.3933282
• 摩尔折射率: 128.7489 cm^3
• 极化性: 45.8225 Å^3
• 极化表面积: 74.66 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: 2
• Log P: 1.49
• LOG S: -4.88
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5