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

• ChemBase编号: 571741
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H26N6O3/c1-4-20-18(26)15-5-12(8-24(15)9-13-7-19-10-21-13)22-17(25)14-6-16(11(2)3)27-23-14/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,26)(H,22,25)/t12-,15+/m1/s1
• InChIKey: QQLDOVJMOZURSX-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(5-isopropylisoxazol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.356314
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6904445
• LogD (pH = 7.4): -0.0268492
• Log P: 0.002816821
• 摩尔折射率: 100.1767 cm^3
• 极化性: 37.82165 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.64
• LOG S: -1.83
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7