(2R,3R)-3-{[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 744009
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1cc(no1)c1ccccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCc2onc(c2)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H25N3O2/c27-22-21(18-8-4-5-9-19(18)23(22)10-12-24-13-11-23)25-15-17-14-20(26-28-17)16-6-2-1-3-7-16/h1-9,14,21-22,24-25,27H,10-13,15H2/t21-,22+/m1/s1
• InChIKey: XHXUWQPIFNSCPG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[(3-phenyl-5-isoxazolyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.911494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4313352
• LogD (pH = 7.4): 0.083417006
• Log P: 2.64604
• 摩尔折射率: 109.0445 cm^3
• 极化性: 43.748627 Å^3
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.21
• LOG S: -2.82
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 4