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

• ChemBase编号: 429140
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(nc2n(c1CNCCCc1ccccc1)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(c1CNCCCc1ccccc1)ccs2
• InChI: InChI=1S/C22H28N4O2S/c1-16-14-25(15-17(2)28-16)21(27)20-19(26-11-12-29-22(26)24-20)13-23-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,16-17,23H,6,9-10,13-15H2,1-2H3/t16-,17+
• InChIKey: BDEYBYVDWWDABU-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)(3-phenylpropyl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(3-phenylpropyl)amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10304144
• LogD (pH = 7.4): 1.702448
• Log P: 3.027796
• 摩尔折射率: 127.0184 cm^3
• 极化性: 44.239746 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: 2.81
• LOG S: -5.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7