N-{[(3S,4S)-3-hydroxy-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 501609
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: N1(C(=O)CCN2OCCC2)C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCCC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C17H30N4O4/c22-15-13-20(16(23)5-10-21-8-3-11-25-21)9-4-14(15)12-18-17(24)19-6-1-2-7-19/h14-15,22H,1-13H2,(H,18,24)/t14-,15+/m0/s1
• InChIKey: HOXPPUBJXLVNSQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(3-isoxazolidin-2-ylpropanoyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9762088
• LogD (pH = 7.4): -1.9760449
• Log P: -1.9760429
• 摩尔折射率: 93.1537 cm^3
• 极化性: 36.31902 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.98
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5