(2S,4S)-4-amino-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 687781
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1c(onc1C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1c(C)noc1C)N)CC
• InChI: InChI=1S/C14H24N4O4S/c1-5-17(6-2)14(19)12-7-11(15)8-18(12)23(20,21)13-9(3)16-22-10(13)4/h11-12H,5-8,15H2,1-4H3/t11-,12-/m0/s1
• InChIKey: ZUKPFBFUAHIGNF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.96678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0166855
• LogD (pH = 7.4): -2.7936616
• Log P: -1.0827113
• 摩尔折射率: 86.6516 cm^3
• 极化性: 33.821434 Å^3
• 极化表面积: 109.74 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4