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

• ChemBase编号: 777449
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(Cc1cocc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)Cc1cocc1)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-23-9-12-25(16)20-18-4-2-3-5-19(18)22(21(20)26)7-10-24(11-8-22)14-17-6-13-27-15-17/h2-6,9,12-13,15,20-21,26H,7-8,10-11,14H2,1H3/t20-,21+/m1/s1
• InChIKey: REXGIUJSUBNUFX-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(furan-3-ylmethyl)-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(furan-3-ylmethyl)-3-(2-methylimidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(3-furylmethyl)-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: 13.835291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5186777
• LogD (pH = 7.4): 1.0356109
• Log P: 2.2461064
• 摩尔折射率: 104.4257 cm^3
• 极化性: 40.210323 Å^3
• 极化表面积: 54.43 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: 2.06
• LOG S: -2.61
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 3