(2S,4S)-4-amino-N-ethyl-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 643340
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@@H](C2)N)n(nnc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnnn1c1ccccc1)N
• InChI: InChI=1S/C16H20N6O2/c1-2-18-15(23)13-8-11(17)10-21(13)16(24)14-9-19-20-22(14)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10,17H2,1H3,(H,18,23)/t11-,13-/m0/s1
• InChIKey: VGBXMJDUKHZPGL-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(3-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.049492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4287553
• LogD (pH = 7.4): -2.2266738
• Log P: -0.4891189
• 摩尔折射率: 89.3398 cm^3
• 极化性: 34.28307 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.51
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4