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

• ChemBase编号: 759737
• 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)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H26N4O5/c1-4-20(5-2)17(25)13-8-12(9-21(13)14(23)6-7-22)19-16(24)15-11(3)26-10-18-15/h10,12-13,22H,4-9H2,1-3H3,(H,19,24)/t12-,13+/m1/s1
• InChIKey: XEOUZPPFLCBRSY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7676644
• LogD (pH = 7.4): -1.7676644
• Log P: -1.7676643
• 摩尔折射率: 93.7214 cm^3
• 极化性: 35.48558 Å^3
• 极化表面积: 115.98 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: 2
• Log P: -1.83
• LOG S: -1.62
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7