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

• ChemBase编号: 725476
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1[nH]c2c(c1C)cccc2)C)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(c1CN(Cc1[nH]c3c(c1C)cccc3)C)ccs2
• InChI: InChI=1S/C24H29N5O2S/c1-15-11-28(12-16(2)31-15)23(30)22-21(29-9-10-32-24(29)26-22)14-27(4)13-20-17(3)18-7-5-6-8-19(18)25-20/h5-10,15-16,25H,11-14H2,1-4H3/t15-,16+
• InChIKey: WSXXDGRYEQNCIK-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)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5690984
• LogD (pH = 7.4): 3.0208461
• Log P: 3.2097986
• 摩尔折射率: 138.9623 cm^3
• 极化性: 49.427746 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.08
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5