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

• ChemBase编号: 676015
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(noc1CN1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1occc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)c1ccco1)N)CC
• InChI: InChI=1S/C16H23N5O3/c1-3-20(4-2)16(22)12-8-11(17)9-21(12)10-14-18-15(19-24-14)13-6-5-7-23-13/h5-7,11-12H,3-4,8-10,17H2,1-2H3/t11-,12-/m0/s1
• InChIKey: CTQZRKSTZZJSBH-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5941994
• LogD (pH = 7.4): -1.4066498
• Log P: 0.5419101
• 摩尔折射率: 99.8049 cm^3
• 极化性: 34.578854 Å^3
• 极化表面积: 101.63 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: 1
• Log P: 0.97
• LOG S: -2.46
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 6