(2E)-1-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methylbut-2-en-1-one

• ChemBase编号: 724375
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)/C(=C/C)/C)CC2
• Canonical SMILES: C/C=C(/C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1)\C
• InChI: InChI=1S/C21H25N3O2/c1-3-15(2)20(26)23-11-8-21(9-12-23)17-7-5-4-6-16(17)18(19(21)25)24-13-10-22-14-24/h3-7,10,13-14,18-19,25H,8-9,11-12H2,1-2H3/b15-3+/t18-,19+/m1/s1
• InChIKey: ZLFSMRSHVDKIEF-HUEDMPJVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methylbut-2-en-1-one
• IUPAC传统名: (2E)-1-[(2R,3R)-2-hydroxy-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-methylbut-2-en-1-one
• 别名: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-[(2E)-2-methyl-2-butenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.84385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5019451
• LogD (pH = 7.4): 1.9661385
• Log P: 2.0236957
• 摩尔折射率: 101.8085 cm^3
• 极化性: 38.87619 Å^3
• 极化表面积: 58.36 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: 1.61
• LOG S: -3.14
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2