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

• ChemBase编号: 421590
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1onc(c1)C)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H28N4O4/c1-3-19-18(24)16-9-13(11-22(16)14-4-6-25-7-5-14)20-17(23)10-15-8-12(2)21-26-15/h8,13-14,16H,3-7,9-11H2,1-2H3,(H,19,24)(H,20,23)/t13-,16-/m0/s1
• InChIKey: JBMUDUKKXJNCOH-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-methylisoxazol-5-yl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -3.21
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.05

JChem

• 摩尔折射率: 96.3541 cm^3
• 极化性: 37.10374 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.658183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2131126
• LogD (pH = 7.4): -1.5529662
• Log P: -1.1648422