(2S,4S)-4-amino-N,N-diethyl-1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 543442
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1c(=O)[nH][nH]c1C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)[nH][nH]c1=O)N)CC
• InChI: InChI=1S/C15H25N5O3/c1-4-19(5-2)15(23)12-6-10(16)8-20(12)13(21)7-11-9(3)17-18-14(11)22/h10,12H,4-8,16H2,1-3H3,(H2,17,18,22)/t10-,12-/m0/s1
• InChIKey: PTNUPUGQXISZNP-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 7.8939514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.1003137
• LogD (pH = 7.4): -3.7694492
• Log P: -3.2846057
• 摩尔折射率: 97.1589 cm^3
• 极化性: 33.008724 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.44
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 5