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

• ChemBase编号: 774503
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c1(nc2n(c1CN[C@H](C(=O)N)CC(C)C)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C19H29N5O3S/c1-11(2)7-14(17(20)25)21-8-15-16(22-19-24(15)5-6-28-19)18(26)23-9-12(3)27-13(4)10-23/h5-6,11-14,21H,7-10H2,1-4H3,(H2,20,25)/t12-,13+,14-/m0/s1
• InChIKey: ZHAKOSHNUYOWOJ-MJBXVCDLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]-4-methylpentanamide
• IUPAC传统名: (2S)-2-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]-4-methylpentanamide
• 别名: N~2~-[(6-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.508095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77167284
• LogD (pH = 7.4): 0.78904414
• Log P: 1.0640081
• 摩尔折射率: 119.1241 cm^3
• 极化性: 41.5186 Å^3
• 极化表面积: 101.96 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: 2
• Log P: 0.94
• LOG S: -2.66
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6