(2R,6S)-2,6-dimethyl-4-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}morpholine

• ChemBase编号: 357212
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H27N5O2S/c1-13-10-22(11-14(2)25-13)17(24)16-15(23-8-9-26-18(23)19-16)12-21-6-4-20(3)5-7-21/h8-9,13-14H,4-7,10-12H2,1-3H3/t13-,14+
• InChIKey: ZTCMONDYVRXFFU-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.469823
• LogD (pH = 7.4): 0.2593529
• Log P: 0.80026054
• 摩尔折射率: 114.3946 cm^3
• 极化性: 39.23315 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.31
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3