(2S,4R)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 406973
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1nccc1C)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)CCn1nccc1C
• InChI: InChI=1S/C19H31N5O2/c1-5-14(3)12-23-13-16(11-17(23)19(26)20-6-2)22-18(25)8-10-24-15(4)7-9-21-24/h5,7,9,16-17H,6,8,10-13H2,1-4H3,(H,20,26)(H,22,25)/b14-5+/t16-,17+/m1/s1
• InChIKey: VJIBOAVXILWNNC-IIULLKHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-[3-(5-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.300739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9823284
• LogD (pH = 7.4): 0.37945515
• Log P: 0.5239702
• 摩尔折射率: 114.6153 cm^3
• 极化性: 39.50123 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8