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

• ChemBase编号: 743775
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1onc(c1)C)C1CCCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-21-20(26)18-11-15(13-24(18)16-8-6-4-5-7-9-16)22-19(25)12-17-10-14(2)23-27-17/h10,15-16,18H,3-9,11-13H2,1-2H3,(H,21,26)(H,22,25)/t15-,18-/m0/s1
• InChIKey: QUEPCHRWWZILJJ-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4943042
• LogD (pH = 7.4): 0.2795985
• Log P: 1.1178108
• 摩尔折射率: 103.4938 cm^3
• 极化性: 40.04718 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6