(2S,4S)-4-[2-(carbamoylamino)acetamido]-1-[(3-ethenylphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 846461
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N)Cc1cc(C=C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C=C)NC(=O)CNC(=O)N
• InChI: InChI=1S/C19H27N5O3/c1-3-13-6-5-7-14(8-13)11-24-12-15(9-16(24)18(26)21-4-2)23-17(25)10-22-19(20)27/h3,5-8,15-16H,1,4,9-12H2,2H3,(H,21,26)(H,23,25)(H3,20,22,27)/t15-,16-/m0/s1
• InChIKey: XNXDWPHFAZNGST-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-1-[(3-ethenylphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-1-[(3-ethenylphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[N-(aminocarbonyl)glycyl]amino}-N-ethyl-1-(3-vinylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.585168
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7738371
• LogD (pH = 7.4): -0.4748393
• Log P: -0.35393846
• 摩尔折射率: 103.0248 cm^3
• 极化性: 39.671986 Å^3
• 极化表面积: 116.56 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: 4
• Log P: -0.96
• LOG S: -2.41
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8