(2S,4S)-4-amino-N-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 728329
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCn1ccnc1C)N
• InChI: InChI=1S/C14H23N5O2/c1-10-17-5-7-18(10)6-3-4-13(20)19-9-11(15)8-12(19)14(21)16-2/h5,7,11-12H,3-4,6,8-9,15H2,1-2H3,(H,16,21)/t11-,12-/m0/s1
• InChIKey: MCMWUDLXLPDHHG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.316921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.849148
• LogD (pH = 7.4): -3.8795152
• Log P: -1.8965255
• 摩尔折射率: 78.57 cm^3
• 极化性: 30.569542 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -1.91
• LOG S: -1.02
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5