(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 864037
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3nc[nH]c3)C2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-4-20-18(25)16-6-13(8-23(16)9-14-7-19-10-21-14)22-17(24)15-5-11(2)26-12(15)3/h5,7,10,13,16H,4,6,8-9H2,1-3H3,(H,19,21)(H,20,25)(H,22,24)/t13-,16-/m0/s1
• InChIKey: KDZMPXOCUWENBS-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.895883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0004113
• LogD (pH = 7.4): -0.32557082
• Log P: -0.29526728
• 摩尔折射率: 97.7742 cm^3
• 极化性: 36.75994 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6