N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 776617
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: N1(C(=O)Cn2cncc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2c(onc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1)NC(=O)c1cnoc1C
• InChI: InChI=1S/C17H22N6O4/c1-3-19-17(26)14-6-12(21-16(25)13-7-20-27-11(13)2)8-23(14)15(24)9-22-5-4-18-10-22/h4-5,7,10,12,14H,3,6,8-9H2,1-2H3,(H,19,26)(H,21,25)/t12-,14-/m0/s1
• InChIKey: GRJKBGRVBZTSAW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-1-ylacetyl)-4-{[(5-methylisoxazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.322868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.475139
• LogD (pH = 7.4): -2.0107055
• Log P: -1.9513285
• 摩尔折射率: 96.1295 cm^3
• 极化性: 35.756733 Å^3
• 极化表面积: 122.36 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: 6
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.86
• 极化表面积: 122.36 Å^2
• 可自由旋转的化学键: 6