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

• ChemBase编号: 676703
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nc2n(c1CNC1(CC1)c1ccccc1)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(c1CNC1(CC1)c1ccccc1)ccs2
• InChI: InChI=1S/C22H26N4O2S/c1-15-13-25(14-16(2)28-15)20(27)19-18(26-10-11-29-21(26)24-19)12-23-22(8-9-22)17-6-4-3-5-7-17/h3-7,10-11,15-16,23H,8-9,12-14H2,1-2H3/t15-,16+
• InChIKey: HQYSGNNLSAQLJK-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5653794
• LogD (pH = 7.4): 2.2410944
• Log P: 2.6838994
• 摩尔折射率: 124.7632 cm^3
• 极化性: 43.5875 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.84
• LOG S: -5.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5