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

• ChemBase编号: 794747
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1cc(n[nH]1)c1ccccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCc2[nH]nc(c2)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H26N4O/c28-22-21(18-8-4-5-9-19(18)23(22)10-12-24-13-11-23)25-15-17-14-20(27-26-17)16-6-2-1-3-7-16/h1-9,14,21-22,24-25,28H,10-13,15H2,(H,26,27)/t21-,22+/m1/s1
• InChIKey: NNRKBBLLKMYYQG-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705911
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9380145
• LogD (pH = 7.4): -0.28319457
• Log P: 2.5856786
• 摩尔折射率: 111.2899 cm^3
• 极化性: 44.5972 Å^3
• 极化表面积: 72.97 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: 4
• 质子供体: 4
• Log P: 2.75
• LOG S: -3.27
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4