(2S,4S)-4-amino-1-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 632550
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCCc1nc(no1)c1ccncc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CCCc1onc(n1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C16H19N5O4/c17-11-8-12(16(23)24)21(9-11)14(22)3-1-2-13-19-15(20-25-13)10-4-6-18-7-5-10/h4-7,11-12H,1-3,8-9,17H2,(H,23,24)/t11-,12-/m0/s1
• InChIKey: JRAGCDPBQGCMKT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.7529128
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6291256
• LogD (pH = 7.4): -2.6270556
• Log P: -2.6246753
• 摩尔折射率: 97.8252 cm^3
• 极化性: 34.00076 Å^3
• 极化表面积: 135.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.72
• 极化表面积: 135.44 Å^2
• 可自由旋转的化学键: 6