1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 757707
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12nc(CC(=O)N3C[C@H](c4oc(cc4)C)[C@H](C3)N)cn1ccs2
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C16H18N4O2S/c1-10-2-3-14(22-10)12-8-20(9-13(12)17)15(21)6-11-7-19-4-5-23-16(19)18-11/h2-5,7,12-13H,6,8-9,17H2,1H3/t12-,13-/m0/s1
• InChIKey: HHNDSCKNYXEBNZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: (3R*,4S*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2525668
• LogD (pH = 7.4): -0.7691402
• Log P: 0.58658415
• 摩尔折射率: 98.4252 cm^3
• 极化性: 33.294125 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3