(3E)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}pent-3-en-1-one

• ChemBase编号: 447193
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)C/C=C/C)CC2
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C18H23NO2/c1-2-3-8-17(21)19-11-9-18(10-12-19)15-7-5-4-6-14(15)13-16(18)20/h2-7,16,20H,8-13H2,1H3/b3-2+
• InChIKey: JCJGKVKXNDEQOF-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}pent-3-en-1-one
• 别名: 1'-[(3E)-3-pentenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.034936
• LogD (pH = 7.4): 2.034936
• Log P: 2.034936
• 摩尔折射率: 85.22 cm^3
• 极化性: 32.47566 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2