(2S,4R)-1-cyclopentyl-N,N-diethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 404106
• 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)N(CC)CC)C[C@H](C1)NC(=O)Cc1onc(c1)C)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)Cc1onc(c1)C)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-11-15(13-24(18)16-8-6-7-9-16)21-19(25)12-17-10-14(3)22-27-17/h10,15-16,18H,4-9,11-13H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: VGWVLXAUTFEKFD-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.58395
• LogD (pH = 7.4): 0.16994414
• Log P: 0.80915755
• 摩尔折射率: 103.9371 cm^3
• 极化性: 40.04718 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7