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

• ChemBase编号: 733744
• 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)N)cccc3)CCN(CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)Cc1ccc(cc1)n1cccn1)cccc2
• InChI: InChI=1S/C23H26N4O/c24-21-19-4-1-2-5-20(19)23(22(21)28)10-14-26(15-11-23)16-17-6-8-18(9-7-17)27-13-3-12-25-27/h1-9,12-13,21-22,28H,10-11,14-16,24H2/t21-,22+/m1/s1
• InChIKey: ZQRWQXQVONHKRE-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.759805
• LogD (pH = 7.4): -0.93734396
• Log P: 2.364704
• 摩尔折射率: 111.8426 cm^3
• 极化性: 43.89515 Å^3
• 极化表面积: 67.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.33
• 极化表面积: 67.31 Å^2
• 可自由旋转的化学键: 3