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

• ChemBase编号: 416463
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H28N4O4/c1-19-4-6-20(7-5-19)9-13-10-21(11-14(13)12-22)17(24)3-2-15-8-16(23)18-25-15/h8,13-14,22H,2-7,9-12H2,1H3,(H,18,23)/t13-,14-/m1/s1
• InChIKey: RUEJZMSLKKKLKW-ZIAGYGMSSA-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: 5-(3-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9686837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7272158
• LogD (pH = 7.4): -2.1778486
• Log P: -2.1846042
• 摩尔折射率: 95.271 cm^3
• 极化性: 36.180958 Å^3
• 极化表面积: 93.28 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: -1.78
• LOG S: -1.56
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 6