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

• ChemBase编号: 457948
• 分子式: C20H27N7O3S
• 平均质量: 445.53848
• 单一同位素质量: 445.18960876
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2nonc2C)CC1)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(c1CN1CCN(CC1)c1nonc1C)ccs2
• InChI: InChI=1S/C20H27N7O3S/c1-13-10-26(11-14(2)29-13)19(28)17-16(27-8-9-31-20(27)21-17)12-24-4-6-25(7-5-24)18-15(3)22-30-23-18/h8-9,13-14H,4-7,10-12H2,1-3H3/t13-,14+
• InChIKey: VYSYTRCJLSNLSL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-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-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.60088456
• LogD (pH = 7.4): 0.99770004
• Log P: 1.0060538
• 摩尔折射率: 130.1687 cm^3
• 极化性: 43.57193 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.97
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4