2-(benzyloxy)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 556548
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)COCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)COCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c24-20-14-18-8-4-5-9-19(18)22(20)10-12-23(13-11-22)21(25)16-26-15-17-6-2-1-3-7-17/h1-9,20,24H,10-16H2
• InChIKey: XAIZEJFCINBDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(benzyloxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.357536
• LogD (pH = 7.4): 2.357536
• Log P: 2.357536
• 摩尔折射率: 101.3405 cm^3
• 极化性: 39.314953 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4