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

• ChemBase编号: 852889
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc(OC)ccc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-15-11-25(12-16(2)29-15)21(27)20-19(26-8-9-30-22(26)23-20)14-24(3)13-17-6-5-7-18(10-17)28-4/h5-10,15-16H,11-14H2,1-4H3/t15-,16+
• InChIKey: JUEQBKIWAJFPDM-IYBDPMFKSA-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)[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9177158
• LogD (pH = 7.4): 2.3446598
• Log P: 2.5199428
• 摩尔折射率: 129.4203 cm^3
• 极化性: 45.004646 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 2.49
• LOG S: -2.76
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5