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

• ChemBase编号: 844300
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(n2c(n1)scc2)CN1CCCC1)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(c1CN1CCCC1)ccs2
• InChI: InChI=1S/C17H24N4O2S/c1-12-9-20(10-13(2)23-12)16(22)15-14(11-19-5-3-4-6-19)21-7-8-24-17(21)18-15/h7-8,12-13H,3-6,9-11H2,1-2H3/t12-,13+
• InChIKey: JBVWXKDUYRJTLG-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-5-(pyrrolidin-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): -0.5547991
• LogD (pH = 7.4): 1.0480508
• Log P: 1.3589385
• 摩尔折射率: 105.8855 cm^3
• 极化性: 35.869827 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: 1.32
• LOG S: -2.87
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3