(3S,4S)-4-cyclopropyl-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 781683
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(c2nc(no2)C)cc1)C1CC1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-9-18-15(23-19-9)11-4-5-14(17-6-11)20-7-12(10-2-3-10)13(8-20)16(21)22/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: UCELHLZVOCTDFY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.378434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3287997
• LogD (pH = 7.4): -0.3736092
• Log P: 1.6005325
• 摩尔折射率: 94.4312 cm^3
• 极化性: 31.56032 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.55
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4