(2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 620304
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)Cn1nccc1C)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cn1nccc1C)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-23(5-2)20(27)18-12-16(13-24(18)17-8-6-7-9-17)22-19(26)14-25-15(3)10-11-21-25/h10-11,16-18H,4-9,12-14H2,1-3H3,(H,22,26)/t16-,18-/m0/s1
• InChIKey: MQGSPSOQSUPKCZ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5744724
• LogD (pH = 7.4): 0.1859782
• Log P: 0.86089724
• 摩尔折射率: 116.8562 cm^3
• 极化性: 40.85904 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7