methyl (2R,4S)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 686349
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)nc(sc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4S/c1-24-18(23)15-10-13(21)7-8-20(15)17(22)14-11-25-16(19-14)9-12-5-3-2-4-6-12/h2-6,11,13,15,21H,7-10H2,1H3/t13-,15+/m0/s1
• InChIKey: GSSRWHSRLGTAAU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4271779
• LogD (pH = 7.4): 1.4271791
• Log P: 1.4271791
• 摩尔折射率: 93.2521 cm^3
• 极化性: 35.92136 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.45
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5