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

• ChemBase编号: 562170
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(c3ccc(cc3)F)CC1)O)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28FN3O/c24-17-5-7-18(8-6-17)26-13-15-27(16-14-26)21-19-3-1-2-4-20(19)23(22(21)28)9-11-25-12-10-23/h1-8,21-22,25,28H,9-16H2/t21-,22+/m1/s1
• InChIKey: MNXYJYOOTSFNCY-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0872564
• LogD (pH = 7.4): -0.38630712
• Log P: 2.8679345
• 摩尔折射率: 110.4079 cm^3
• 极化性: 42.3702 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.04
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2