methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 554023
• 分子式: C14H20ClN3O4
• 平均质量: 329.7793
• 单一同位素质量: 329.11423382
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(c1)Cl)N(C)C
• InChI: InChI=1S/C14H20ClN3O4/c1-17(2)9-6-11(14(20)21-3)18(8-9)13(19)5-4-10-7-12(15)16-22-10/h7,9,11H,4-6,8H2,1-3H3/t9-,11+/m1/s1
• InChIKey: AONGBVXAUGOQNV-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1369035
• LogD (pH = 7.4): -0.3636305
• Log P: 0.45151323
• 摩尔折射率: 82.1065 cm^3
• 极化性: 31.44165 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.68
• LOG S: -2.19
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6