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

• ChemBase编号: 673445
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CC2)C1)C(=O)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1onc(c1)C)NC(=O)C1CC1)CC
• InChI: InChI=1S/C19H28N4O4/c1-4-22(5-2)19(26)16-9-14(20-18(25)13-6-7-13)11-23(16)17(24)10-15-8-12(3)21-27-15/h8,13-14,16H,4-7,9-11H2,1-3H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: AEULUOVWFDSXRD-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5388587
• LogD (pH = 7.4): -0.5388538
• Log P: -0.53885376
• 摩尔折射率: 99.1943 cm^3
• 极化性: 37.950737 Å^3
• 极化表面积: 95.75 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: -1.02
• LOG S: -2.38
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7