(3S)-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 511302
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)CN1CCOCC1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H19N3O4/c17-10-1-2-16(8-10)13(18)12-7-11(20-14-12)9-15-3-5-19-6-4-15/h7,10,17H,1-6,8-9H2/t10-/m0/s1
• InChIKey: DSLQBYFMFMFMPK-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S)-1-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2479713
• LogD (pH = 7.4): -1.0799919
• Log P: -1.0773687
• 摩尔折射率: 72.3534 cm^3
• 极化性: 27.225336 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -3.88
• LOG S: 0.55
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3