methyl (2S,4R)-1-({4-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 602278
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(NC(=O)c2ccc(CN3[C@H](C(=O)OC)C[C@H](C3)O)cc2)c(onc1C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)Nc1c(C)noc1C)O
• InChI: InChI=1S/C19H23N3O5/c1-11-17(12(2)27-21-11)20-18(24)14-6-4-13(5-7-14)9-22-10-15(23)8-16(22)19(25)26-3/h4-7,15-16,23H,8-10H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: USBRDZZMSSLGLW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-({4-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-({4-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(4-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}benzyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.780139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0054136687
• LogD (pH = 7.4): 0.7675132
• Log P: 0.7959378
• 摩尔折射率: 100.7753 cm^3
• 极化性: 37.584167 Å^3

Provided by Chembridge

• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.1