N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 579328
• 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)N(CC)CC)C[C@@H](NC(=O)c2onc(c2)C)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1onc(c1)C)CC
• InChI: InChI=1S/C19H30N4O4/c1-4-22(5-2)19(25)16-11-14(12-23(16)15-6-8-26-9-7-15)20-18(24)17-10-13(3)21-27-17/h10,14-16H,4-9,11-12H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: LDDXBMVOFYHJOQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.592641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.438262
• LogD (pH = 7.4): -0.85470927
• Log P: -0.56452364
• 摩尔折射率: 101.948 cm^3
• 极化性: 38.73784 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6