5-ethyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 633028
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2ncoc2CC)C1)C(C)C)C
• Canonical SMILES: CCc1ocnc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O4S/c1-5-12-13(15-8-21-12)14(18)16-11-7-17(22(4,19)20)6-10(11)9(2)3/h8-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: UTPQYKLJJPMGGM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.310659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0029215622
• LogD (pH = 7.4): -0.002921585
• Log P: -0.0029215373
• 摩尔折射率: 82.0681 cm^3
• 极化性: 32.19341 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.32
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4