(2S,4R)-4-cyclohexaneamido-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 786697
• 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)NCC)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1cn(nc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1)CC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-3-21-20(27)18-10-17(23-19(26)16-8-6-5-7-9-16)14-24(18)12-15-11-22-25(4-2)13-15/h11,13,16-18H,3-10,12,14H2,1-2H3,(H,21,27)(H,23,26)/t17-,18+/m1/s1
• InChIKey: LJOVEMVRZKMXNW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.190984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5584602
• LogD (pH = 7.4): 1.2256534
• Log P: 1.2463585
• 摩尔折射率: 116.7125 cm^3
• 极化性: 40.854385 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7