(2R,6S)-4-(5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 570811
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)CCCOC)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCCCC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H34N4O3S/c1-16-13-25(14-17(2)29-16)21(27)20-19(26-10-12-30-22(26)23-20)15-24-8-6-18(7-9-24)5-4-11-28-3/h10,12,16-18H,4-9,11,13-15H2,1-3H3/t16-,17+
• InChIKey: LDMWFDNCKVNBNZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[4-(3-methoxypropyl)-1-piperidinyl]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): 0.14795284
• LogD (pH = 7.4): 1.804199
• Log P: 2.1861115
• 摩尔折射率: 130.917 cm^3
• 极化性: 45.76205 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6