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

• ChemBase编号: 502988
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(nc2n(c1CNCc1cc3c(OCO3)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)OCO3)ccs2
• InChI: InChI=1S/C21H24N4O4S/c1-13-10-24(11-14(2)29-13)20(26)19-16(25-5-6-30-21(25)23-19)9-22-8-15-3-4-17-18(7-15)28-12-27-17/h3-7,13-14,22H,8-12H2,1-2H3/t13-,14+
• InChIKey: HYXGXBJTVCWTIB-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-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: (2H-1,3-benzodioxol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine
• 别名: (1,3-benzodioxol-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): -0.20919415
• LogD (pH = 7.4): 1.4690747
• Log P: 1.9177996
• 摩尔折射率: 123.4293 cm^3
• 极化性: 43.15448 Å^3
• 极化表面积: 77.33 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: 1.06
• LOG S: -3.81
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 5