N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 526449
• 分子式: C11H16FN3OS
• 平均质量: 257.3276432
• 单一同位素质量: 257.09981137
• SMILES: c1(c(nc(s1)C)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(sc1C(=O)NC[C@@H]1C[C@@H](CN1)F)C
• InChI: InChI=1S/C11H16FN3OS/c1-6-10(17-7(2)15-6)11(16)14-5-9-3-8(12)4-13-9/h8-9,13H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m0/s1
• InChIKey: HIUVHDRLEQQASH-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.930889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.06561
• LogD (pH = 7.4): -1.5457497
• Log P: -0.06221544
• 摩尔折射率: 63.6192 cm^3
• 极化性: 24.29109 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.46
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3