N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 615641
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncoc2C)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H26N4O5/c1-5-20(6-2)17(24)13-7-12(8-21(13)14(22)9-25-4)19-16(23)15-11(3)26-10-18-15/h10,12-13H,5-9H2,1-4H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: GCLPTYKAHKIGNU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4R)-N,N-diethyl-1-(methoxyacetyl)-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.353157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3615506
• LogD (pH = 7.4): -1.3615506
• Log P: -1.3615506
• 摩尔折射率: 93.7732 cm^3
• 极化性: 35.55369 Å^3
• 极化表面积: 104.98 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: 1
• Log P: -1.19
• LOG S: -2.17
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7