(2S,4S)-4-amino-1-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 504069
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)C(NC(=O)c1cccs1)(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-10(2)19-14(22)12-8-11(18)9-21(12)16(24)17(3,4)20-15(23)13-6-5-7-25-13/h5-7,10-12H,8-9,18H2,1-4H3,(H,19,22)(H,20,23)/t11-,12-/m0/s1
• InChIKey: SSBKDBQGXNLMDB-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]pyrrolidine-2-carboxamide
• 别名: 2-methyl-N-(2-thienylcarbonyl)alanyl-(4S)-4-amino-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.237431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8280647
• LogD (pH = 7.4): -1.6262479
• Log P: 0.11164059
• 摩尔折射率: 96.063 cm^3
• 极化性: 37.210217 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5