(2R,6S)-2,6-dimethyl-4-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]morpholine

• ChemBase编号: 437673
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1CCCCC1)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(c1CN1CCCCC1)ccs2
• InChI: InChI=1S/C18H26N4O2S/c1-13-10-21(11-14(2)24-13)17(23)16-15(12-20-6-4-3-5-7-20)22-8-9-25-18(22)19-16/h8-9,13-14H,3-7,10-12H2,1-2H3/t13-,14+
• InChIKey: VTDXRGWOXIJVOF-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013372843
• LogD (pH = 7.4): 1.5534279
• Log P: 1.8035071
• 摩尔折射率: 110.4865 cm^3
• 极化性: 37.70375 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3