(2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 586446
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cncnc1C)C(=O)NCC
• InChI: InChI=1S/C19H27N5O3/c1-4-6-7-8-17(25)23-14-9-16(18(26)21-5-2)24(11-14)19(27)15-10-20-12-22-13(15)3/h6-7,10,12,14,16H,4-5,8-9,11H2,1-3H3,(H,21,26)(H,23,25)/b7-6+/t14-,16-/m0/s1
• InChIKey: WDHFLHOKTSWKBQ-IXWNZZHASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3E)-hex-3-enoylamino]-1-[(4-methylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.646022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41505814
• LogD (pH = 7.4): -0.4150364
• Log P: -0.4150361
• 摩尔折射率: 102.9897 cm^3
• 极化性: 38.573406 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -1.27
• LOG S: -2.15
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7