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

• ChemBase编号: 755296
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C23H24FN3O/c24-18-5-3-4-17(14-18)15-26-11-8-23(9-12-26)20-7-2-1-6-19(20)21(22(23)28)27-13-10-25-16-27/h1-7,10,13-14,16,21-22,28H,8-9,11-12,15H2/t21-,22+/m1/s1
• InChIKey: MUGPGRDLWNSQSO-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12261916
• LogD (pH = 7.4): 2.1103256
• Log P: 3.125498
• 摩尔折射率: 107.688 cm^3
• 极化性: 41.23232 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3