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

• ChemBase编号: 385757
• 分子式: C16H24ClN3O4
• 平均质量: 357.83246
• 单一同位素质量: 357.14553394
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H24ClN3O4/c17-15-7-14(24-18-15)1-2-16(22)20-9-12(13(10-20)11-21)8-19-3-5-23-6-4-19/h7,12-13,21H,1-6,8-11H2/t12-,13-/m1/s1
• InChIKey: SDTYXNVYUVWOGJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-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-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1685975
• LogD (pH = 7.4): -0.70898336
• Log P: -0.5154214
• 摩尔折射率: 91.8671 cm^3
• 极化性: 34.919052 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.24
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6