(2S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 762752
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)C1CCCCC1)NC(=O)CO
• InChI: InChI=1S/C19H30N4O4/c1-2-20-19(26)17-8-14(21-18(25)12-24)10-23(17)11-15-9-16(22-27-15)13-6-4-3-5-7-13/h9,13-14,17,24H,2-8,10-12H2,1H3,(H,20,26)(H,21,25)/t14-,17-/m0/s1
• InChIKey: MMWFOAIMIMIPBJ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.375701
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40732887
• LogD (pH = 7.4): 0.049896587
• Log P: 0.06035911
• 摩尔折射率: 100.6737 cm^3
• 极化性: 38.863686 Å^3
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.2
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7