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

• ChemBase编号: 628484
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3ncc[nH]3)C2)C(=O)NCC)c(onc1CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C18H26N6O3/c1-4-13-16(11(3)27-23-13)18(26)22-12-8-14(17(25)19-5-2)24(9-12)10-15-20-6-7-21-15/h6-7,12,14H,4-5,8-10H2,1-3H3,(H,19,25)(H,20,21)(H,22,26)/t12-,14+/m1/s1
• InChIKey: KDFCWVXTKLZJEJ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.551136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0939484
• LogD (pH = 7.4): -0.47277156
• Log P: -0.44692814
• 摩尔折射率: 100.6207 cm^3
• 极化性: 37.743168 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: -0.49
• LOG S: -2.81
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7