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

• ChemBase编号: 843601
• 分子式: C18H23N5O2S2
• 平均质量: 405.53752
• 单一同位素质量: 405.129317
• SMILES: c1(nc2n(c1CNCCc1ncsc1)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(c1CNCCc1ncsc1)ccs2
• InChI: InChI=1S/C18H23N5O2S2/c1-12-8-22(9-13(2)25-12)17(24)16-15(23-5-6-27-18(23)21-16)7-19-4-3-14-10-26-11-20-14/h5-6,10-13,19H,3-4,7-9H2,1-2H3/t12-,13+
• InChIKey: VNSKTBTUGBYUHZ-BETUJISGSA-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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3387164
• LogD (pH = 7.4): 0.38797134
• Log P: 1.2718436
• 摩尔折射率: 117.048 cm^3
• 极化性: 40.248547 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.11
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6