(2S,4R)-4-amino-N-methyl-1-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 331945
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(n1)c1cccc(c1)C)N
• InChI: InChI=1S/C18H23N5O3/c1-11-4-3-5-12(8-11)17-21-15(26-22-17)6-7-16(24)23-10-13(19)9-14(23)18(25)20-2/h3-5,8,13-14H,6-7,9-10,19H2,1-2H3,(H,20,25)/t13-,14+/m1/s1
• InChIKey: LAONOULZYWORHI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4431841
• LogD (pH = 7.4): -1.1102127
• Log P: 0.63509965
• 摩尔折射率: 107.1412 cm^3
• 极化性: 37.29116 Å^3
• 极化表面积: 114.35 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: 0.74
• LOG S: -2.44
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5