(2R,3R)-3-(2-methyl-1H-imidazol-1-yl)-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 492098
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(CC2)Cc1ccncc1
• Canonical SMILES: Cc1nccn1[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-17-25-12-15-27(17)21-19-4-2-3-5-20(19)23(22(21)28)8-13-26(14-9-23)16-18-6-10-24-11-7-18/h2-7,10-12,15,21-22,28H,8-9,13-14,16H2,1H3/t21-,22+/m1/s1
• InChIKey: VOEXXAWLQJRVPL-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(2-methyl-1H-imidazol-1-yl)-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(2-methylimidazol-1-yl)-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(2-methyl-1H-imidazol-1-yl)-1'-(4-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.835291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9556687
• LogD (pH = 7.4): 0.5908715
• Log P: 1.8881884
• 摩尔折射率: 109.7554 cm^3
• 极化性: 42.455147 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 1.39
• LOG S: -0.81
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3