methyl 2-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 578665
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: c1(nc(oc1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O5S/c1-9(2)10-5-17(6-11(10)16-23(4,19)20)7-13-15-12(8-22-13)14(18)21-3/h8-11,16H,5-7H2,1-4H3/t10-,11+/m0/s1
• InChIKey: WIJBGPVOIHEMII-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-({(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}methyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.450964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8757694
• LogD (pH = 7.4): -0.039355762
• Log P: -0.2049575
• 摩尔折射率: 83.4176 cm^3
• 极化性: 33.55476 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.14
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6