N-[(3S,4R)-1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 673435
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c(c(on1)C)CO)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1noc(c1CO)C
• InChI: InChI=1S/C19H23N3O5/c1-11-16(10-23)18(21-27-11)19(25)22-8-15(17(9-22)20-12(2)24)13-4-6-14(26-3)7-5-13/h4-7,15,17,23H,8-10H2,1-3H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: DAMHEPHEADICGG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.609839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12063362
• LogD (pH = 7.4): -0.12063382
• Log P: -0.12063355
• 摩尔折射率: 98.9002 cm^3
• 极化性: 37.10415 Å^3
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.01
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5