methyl 2-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 361603
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(oc1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-4-6-14(7-5-12)15-8-22(9-16(15)20-13(2)23)10-18-21-17(11-26-18)19(24)25-3/h4-7,11,15-16H,8-10H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: MSNIPSCFHWSQLQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.834163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14442728
• LogD (pH = 7.4): 1.3279577
• Log P: 1.2156413
• 摩尔折射率: 95.8032 cm^3
• 极化性: 37.022095 Å^3
• 极化表面积: 84.67 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: 1.54
• LOG S: -3.12
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6