N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 788110
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H19N3O2S2/c20-15(12-10-23-16(18-12)14-4-3-7-22-14)17-11-8-21-9-13(11)19-5-1-2-6-19/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,17,20)/t11-,13-/m0/s1
• InChIKey: BEJABZQSLLCSTI-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.766276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1591878
• LogD (pH = 7.4): 1.82393
• Log P: 2.2195992
• 摩尔折射率: 100.836 cm^3
• 极化性: 35.43828 Å^3
• 极化表面积: 54.46 Å^2