(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 702305
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)O)c(noc1C)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)onc1c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H20ClN3O4/c1-10-15(16(20-26-10)12-6-4-5-7-13(12)19)17(23)22-9-11(21(2)3)8-14(22)18(24)25/h4-7,11,14H,8-9H2,1-3H3,(H,24,25)/t11-,14+/m1/s1
• InChIKey: VGAFETZEKMSLFZ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.873461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6076811
• LogD (pH = 7.4): -0.61107963
• Log P: -0.6022801
• 摩尔折射率: 97.5061 cm^3
• 极化性: 37.9976 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4