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

• ChemBase编号: 723074
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C(C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O4S/c1-5-12-13(15-8-21-12)14(18)17-6-10(9(2)3)11(7-17)16-22(4,19)20/h8-11,16H,5-7H2,1-4H3/t10-,11+/m1/s1
• InChIKey: ZYGSLQRNGYYSPO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0029264127
• LogD (pH = 7.4): -0.0033067355
• Log P: -0.0029215373
• 摩尔折射率: 82.0681 cm^3
• 极化性: 32.1933 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: -0.37
• LOG S: -2.6
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4