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

• ChemBase编号: 527230
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(c1ncccc1F)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)c1ncccc1F)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H23FN4O/c1-15-24-11-14-27(15)19-16-5-2-3-6-17(16)22(20(19)28)8-12-26(13-9-22)21-18(23)7-4-10-25-21/h2-7,10-11,14,19-20,28H,8-9,12-13H2,1H3/t19-,20+/m1/s1
• InChIKey: ZVEXZFIOANEPKI-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7736969
• LogD (pH = 7.4): 2.5786433
• Log P: 2.791995
• 摩尔折射率: 106.1712 cm^3
• 极化性: 39.887386 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2