5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 389642
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(noc(c1)CC)C(=O)N[C@H]1C[C@H](N(C1)Cc1cnccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1noc(c1)CC
• InChI: InChI=1S/C19H25N5O3/c1-3-15-9-16(23-27-15)18(25)22-14-8-17(19(26)21-4-2)24(12-14)11-13-6-5-7-20-10-13/h5-7,9-10,14,17H,3-4,8,11-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17-/m0/s1
• InChIKey: MEXWIYBSWGAJRE-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.514478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12116377
• LogD (pH = 7.4): 0.44227642
• Log P: 0.4571697
• 摩尔折射率: 101.1156 cm^3
• 极化性: 38.23405 Å^3
• 极化表面积: 100.36 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: 2
• Log P: -1.1
• LOG S: -0.98
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7