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

• ChemBase编号: 644517
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1c(onc1C)C)CC2
• Canonical SMILES: Cc1onc(c1CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-18(16(2)28-24-15)13-25-10-7-22(8-11-25)19-6-4-3-5-17(19)20(21(22)27)26-12-9-23-14-26/h3-6,9,12,14,20-21,27H,7-8,10-11,13H2,1-2H3/t20-,21+/m1/s1
• InChIKey: CPCIHSSGZOGHTQ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(3,5-dimethyl-4-isoxazolyl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6415454
• LogD (pH = 7.4): 0.5843859
• Log P: 1.678273
• 摩尔折射率: 108.6548 cm^3
• 极化性: 41.092743 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.84
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 3