methyl 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 639453
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-11-7-14(18(24)25-2)21-19(20-11)22-6-5-13(15(23)9-22)12-3-4-16-17(8-12)27-10-26-16/h3-4,7-8,13,15,23H,5-6,9-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LSPZMAJFQGUVAI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: methyl 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyrimidine-4-carboxylate
• 别名: methyl 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyrimidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.451919
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0542767
• LogD (pH = 7.4): 2.0547297
• Log P: 2.0547357
• 摩尔折射率: 97.1787 cm^3
• 极化性: 37.025623 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4