(2S,4R)-4-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-amido}-N-(propan-2-yl)-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 629414
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(n2c(=NCC2)sc1)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)NC(C)C
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1csc2=NCCn12
• InChI: InChI=1S/C17H27N5O2S/c1-4-6-21-9-12(8-13(21)15(23)19-11(2)3)20-16(24)14-10-25-17-18-5-7-22(14)17/h10-13H,4-9H2,1-3H3,(H,19,23)(H,20,24)/t12-,13+/m1/s1
• InChIKey: VFEZRCHFHAEDDW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-amido}-N-(propan-2-yl)-1-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-amido}-N-isopropyl-1-propylpyrrolidine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-propylpyrrolidin-3-yl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.910863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7409682
• LogD (pH = 7.4): -0.14016539
• Log P: 0.1605575
• 摩尔折射率: 100.8097 cm^3
• 极化性: 38.535007 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.75
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6