({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

• ChemBase编号: 853591
• 分子式: C17H24N8O2S2
• 平均质量: 436.55486
• 单一同位素质量: 436.14636405
• SMILES: c1(nc2n(c1CNCCSc1n(nnn1)C)ccs2)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(c1CNCCSc1nnnn1C)ccs2
• InChI: InChI=1S/C17H24N8O2S2/c1-11-9-24(10-12(2)27-11)15(26)14-13(25-5-7-29-16(25)19-14)8-18-4-6-28-17-20-21-22-23(17)3/h5,7,11-12,18H,4,6,8-10H2,1-3H3/t11-,12+
• InChIKey: CCKDZFMPKYVQJH-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.571519
• LogD (pH = 7.4): 0.15701273
• Log P: 0.80406153
• 摩尔折射率: 137.0508 cm^3
• 极化性: 42.507565 Å^3
• 极化表面积: 102.47 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: 9
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.14
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 7