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

• ChemBase编号: 633195
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1c(onc1CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)c1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)c1ccco1)NC(=O)CC
• InChI: InChI=1S/C17H23N5O4/c1-3-15(23)19-11-8-12(16(24)18-4-2)22(9-11)10-14-20-17(26-21-14)13-6-5-7-25-13/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,24)(H,19,23)/t11-,12-/m0/s1
• InChIKey: FNBJHVWJAGOLTN-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4391137
• LogD (pH = 7.4): 0.4822768
• Log P: 0.48285583
• 摩尔折射率: 104.1045 cm^3
• 极化性: 36.152534 Å^3
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.11
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7