methyl (2S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 523909
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(onc1C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)noc1C)N(C)C
• InChI: InChI=1S/C13H21N3O5S/c1-8-12(9(2)21-14-8)22(18,19)16-7-10(15(3)4)6-11(16)13(17)20-5/h10-11H,6-7H2,1-5H3/t10-,11+/m1/s1
• InChIKey: AEWWIQSQIRETFW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2281635
• LogD (pH = 7.4): -0.7088487
• Log P: -0.47521436
• 摩尔折射率: 80.3772 cm^3
• 极化性: 31.582008 Å^3
• 极化表面积: 92.95 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: 7
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.02
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4