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

• ChemBase编号: 687483
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(c(n2c(n1)scc2)CN1CCOCC1)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(c1CN1CCOCC1)ccs2
• InChI: InChI=1S/C17H24N4O3S/c1-12-9-20(10-13(2)24-12)16(22)15-14(11-19-3-6-23-7-4-19)21-5-8-25-17(21)18-15/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3/t12-,13+
• InChIKey: JDOFDPHUISQXAI-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[5-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[5-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-5-(morpholin-4-ylmethyl)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): 0.5747628
• LogD (pH = 7.4): 0.7322138
• Log P: 0.73464054
• 摩尔折射率: 107.419 cm^3
• 极化性: 36.597515 Å^3
• 极化表面积: 59.31 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: 0.31
• LOG S: -3.43
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3