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

• ChemBase编号: 315573
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: c1(nc2n(c1CNCc1sc3c(c1)cccc3)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(c1CNCc1cc3c(s1)cccc3)ccs2
• InChI: InChI=1S/C22H24N4O2S2/c1-14-12-25(13-15(2)28-14)21(27)20-18(26-7-8-29-22(26)24-20)11-23-10-17-9-16-5-3-4-6-19(16)30-17/h3-9,14-15,23H,10-13H2,1-2H3/t14-,15+
• InChIKey: DTMHAPPUIUYJTE-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0940042
• LogD (pH = 7.4): 2.794199
• Log P: 3.3030305
• 摩尔折射率: 130.7866 cm^3
• 极化性: 46.792797 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: 2.53
• LOG S: -5.66
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5