3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

• ChemBase编号: 221470
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)CO)c(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)CO)nccc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ncccc1C(=O)N[C@@H](Cc1ccccc1)CO
• InChI: InChI=1S/C27H30N4O5/c32-17-21(14-19-8-3-1-4-9-19)30-24(34)16-29-27(36)25-23(12-7-13-28-25)26(35)31-22(18-33)15-20-10-5-2-6-11-20/h1-13,21-22,32-33H,14-18H2,(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1
• InChIKey: OAKTZLCMINLJKA-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide
• IUPAC传统名: 3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

登记号

• PubChem SID: 164277380
• PubChem CID: 29147423

理论计算性质

• Acid pKa: 12.938202
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.95037055
• LogD (pH = 7.4): 0.95037085
• Log P: 0.950372
• 摩尔折射率: 134.943 cm^3
• 极化性: 51.495358 Å^3
• 极化表面积: 140.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds