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

• ChemBase编号: 658510
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCc1nc(no1)c1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1onc(n1)c1ccco1)N
• InChI: InChI=1S/C16H21N5O4/c1-2-18-16(23)11-8-10(17)9-21(11)14(22)6-5-13-19-15(20-25-13)12-4-3-7-24-12/h3-4,7,10-11H,2,5-6,8-9,17H2,1H3,(H,18,23)/t10-,11-/m0/s1
• InChIKey: WNSSFADRUIAVMJ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.060582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.537611
• LogD (pH = 7.4): -2.2046394
• Log P: -0.45932713
• 摩尔折射率: 99.2395 cm^3
• 极化性: 34.322296 Å^3
• 极化表面积: 127.49 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: 7
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.71
• 极化表面积: 127.49 Å^2
• 可自由旋转的化学键: 6