N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 861899
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-14(25-21-12)7-13-10-24-11-15(13)20-18(23)16-8-19-17(26-16)9-22-4-2-3-5-22/h6,8,13,15H,2-5,7,9-11H2,1H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: VREDBYGVUANZCL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.55254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57957613
• LogD (pH = 7.4): 0.42438927
• Log P: 0.47808686
• 摩尔折射率: 99.2238 cm^3
• 极化性: 37.55672 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6