N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 721549
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCc1c(onc1C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-13-5-7-17(8-6-13)19-11-24(12-20(19)22-16(4)25)21(26)10-9-18-14(2)23-27-15(18)3/h5-8,19-20H,9-12H2,1-4H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: KBTWJXVFNIXOLK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.308886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4880087
• LogD (pH = 7.4): 1.488062
• Log P: 1.4880627
• 摩尔折射率: 104.2782 cm^3
• 极化性: 39.46565 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5