methyl 2-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 743215
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(sc(nc1C)NC(=O)CN1CC(CC1)(c1ccccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-12-15(16(23)25-2)26-17(19-12)20-14(22)10-21-9-8-18(24,11-21)13-6-4-3-5-7-13/h3-7,24H,8-11H2,1-2H3,(H,19,20,22)
• InChIKey: BNFCOJVDWCODCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: methyl 2-{[(3-hydroxy-3-phenylpyrrolidin-1-yl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.4611845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88270307
• LogD (pH = 7.4): 1.5950285
• Log P: 1.6191257
• 摩尔折射率: 98.7937 cm^3
• 极化性: 37.63625 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6