1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 772855
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c12=NCCn1c(CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)cs2
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1csc2=NCCn12
• InChI: InChI=1S/C13H19N3O3S/c1-13(19)2-4-15(7-10(13)17)11(18)6-9-8-20-12-14-3-5-16(9)12/h8,10,17,19H,2-7H2,1H3/t10-,13+/m0/s1
• InChIKey: NBMFQUOCEOXATJ-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: (3S*,4R*)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1334467
• LogD (pH = 7.4): -1.5188663
• Log P: -1.5010233
• 摩尔折射率: 78.1407 cm^3
• 极化性: 29.713781 Å^3
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.96
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 2