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

• ChemBase编号: 728838
• 分子式: C21H33N5O3S
• 平均质量: 435.58342
• 单一同位素质量: 435.23041094
• SMILES: c1(nc2n(c1CNCC(N1CCOCC1)(C)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(c1CNCC(N1CCOCC1)(C)C)ccs2
• InChI: InChI=1S/C21H33N5O3S/c1-15-12-24(13-16(2)29-15)19(27)18-17(26-7-10-30-20(26)23-18)11-22-14-21(3,4)25-5-8-28-9-6-25/h7,10,15-16,22H,5-6,8-9,11-14H2,1-4H3/t15-,16+
• InChIKey: ZAOJUQTZCWMXJQ-IYBDPMFKSA-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-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-methyl-2-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8158389
• LogD (pH = 7.4): -0.06578697
• Log P: 1.0673888
• 摩尔折射率: 129.2004 cm^3
• 极化性: 45.456562 Å^3
• 极化表面积: 71.34 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.35
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6