(2R,3R)-3-(1H-imidazol-1-yl)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 367787
• 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](c3c1cccc3)n1cncc1)O)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C23H26N4O/c1-17-5-4-6-18(25-17)15-26-12-9-23(10-13-26)20-8-3-2-7-19(20)21(22(23)28)27-14-11-24-16-27/h2-8,11,14,16,21-22,28H,9-10,12-13,15H2,1H3/t21-,22+/m1/s1
• InChIKey: WJDVAXHLZWYMQA-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1H-imidazol-1-yl)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(imidazol-1-yl)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.835233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7394172
• LogD (pH = 7.4): 1.4321734
• Log P: 1.9779657
• 摩尔折射率: 109.384 cm^3
• 极化性: 42.45733 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: 1.62
• LOG S: -1.01
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3