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

• ChemBase编号: 675919
• 分子式: C20H22N6O2S2
• 平均质量: 442.55768
• 单一同位素质量: 442.12456597
• SMILES: c1(nc2n(c1CNCc1cc3c(nsn3)cc1)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(c1CNCc1ccc3c(c1)nsn3)ccs2
• InChI: InChI=1S/C20H22N6O2S2/c1-12-10-25(11-13(2)28-12)19(27)18-17(26-5-6-29-20(26)22-18)9-21-8-14-3-4-15-16(7-14)24-30-23-15/h3-7,12-13,21H,8-11H2,1-2H3/t12-,13+
• InChIKey: OWOHPPKYTZQWKB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine
• 别名: (2,1,3-benzothiadiazol-5-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23252149
• LogD (pH = 7.4): 1.9319206
• Log P: 2.4381952
• 摩尔折射率: 128.1448 cm^3
• 极化性: 45.12679 Å^3
• 极化表面积: 84.65 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.51
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5