3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 727794
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C16H25N3O5/c20-11-13-10-19(9-12(13)8-18-3-5-23-6-4-18)16(22)2-1-14-7-15(21)17-24-14/h7,12-13,20H,1-6,8-11H2,(H,17,21)/t12-,13-/m1/s1
• InChIKey: XWTQFAKUDIGCGN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9417286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5248399
• LogD (pH = 7.4): -2.3243365
• Log P: -2.1698127
• 摩尔折射率: 88.2954 cm^3
• 极化性: 33.557175 Å^3
• 极化表面积: 99.27 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: 2
• Log P: -1.5
• LOG S: -1.7
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 6