5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 580634
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H23N3O4/c19-10-12-5-11(7-17-3-1-2-4-17)8-18(9-12)15(21)13-6-14(20)16-22-13/h6,11-12,19H,1-5,7-10H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: DFTSOZMZWPLRSS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.4450154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6554056
• LogD (pH = 7.4): -1.3908188
• Log P: -1.3958443
• 摩尔折射率: 82.5565 cm^3
• 极化性: 30.796034 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.62
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4