3-(dimethyl-1,2-oxazol-4-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 758792
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N2O3/c1-14-17(15(2)26-22-14)7-8-20(25)23-11-9-21(10-12-23)18-6-4-3-5-16(18)13-19(21)24/h3-6,19,24H,7-13H2,1-2H3
• InChIKey: HTRCDBXBDRCUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 极化性: 38.139713 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.781516
• LogD (pH = 7.4): 1.7815692
• Log P: 1.78157
• 摩尔折射率: 100.7806 cm^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.03