(3S,4S)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 612928
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1c(occ1CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-21-16-26(14-19-17-30-23(25-19)18-6-2-1-3-7-18)15-20(21)27-10-12-28(13-11-27)22-8-4-5-9-24-22/h1-9,17,20-21,29H,10-16H2/t20-,21-/m0/s1
• InChIKey: XVUMDHAPKLRJNK-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.064157486
• LogD (pH = 7.4): 1.9208385
• Log P: 2.3543527
• 摩尔折射率: 126.2775 cm^3
• 极化性: 45.207645 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5