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

• ChemBase编号: 786139
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(nc2n(c1CNCCn1ccc3c1cccc3)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(c1CNCCn1ccc3c1cccc3)ccs2
• InChI: InChI=1S/C23H27N5O2S/c1-16-14-27(15-17(2)30-16)22(29)21-20(28-11-12-31-23(28)25-21)13-24-8-10-26-9-7-18-5-3-4-6-19(18)26/h3-7,9,11-12,16-17,24H,8,10,13-15H2,1-2H3/t16-,17+
• InChIKey: CYFOVSRAECEFCL-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)[2-(1H-indol-1-yl)ethyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[2-(indol-1-yl)ethyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(1H-indol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1346393
• LogD (pH = 7.4): 1.8664681
• Log P: 2.694252
• 摩尔折射率: 133.122 cm^3
• 极化性: 47.58629 Å^3
• 极化表面积: 63.8 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.62
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6