(2R,3R)-3-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 639012
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1c(c(F)ccc1)O)CC2
• Canonical SMILES: Oc1c(cccc1F)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)19-16-7-3-4-8-17(16)22(21(19)27)10-12-25(13-11-22)14-15-6-5-9-18(23)20(15)26/h3-9,19,21,26-27H,10-14H2,1-2H3/t19-,21+/m1/s1
• InChIKey: PSZSLGWATYMRBB-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3-fluoro-2-hydroxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 6.970725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5735667
• LogD (pH = 7.4): 0.46264622
• Log P: 1.5317914
• 摩尔折射率: 105.7475 cm^3
• 极化性: 40.717754 Å^3
• 极化表面积: 46.94 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: 2.72
• LOG S: -2.64
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3