1'-[(tert-butoxy)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid

• ChemBase编号: 65290
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1C(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2(c3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25NO4/c1-18(2,3)24-17(23)20-10-8-19(9-11-20)12-14(16(21)22)13-6-4-5-7-15(13)19/h4-7,14H,8-12H2,1-3H3,(H,21,22)
• InChIKey: CLQYVKLGGAFNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(tert-butoxy)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid
• IUPAC传统名: 1'-(tert-butoxycarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid
• 别名: 4'-N-Boc-Spiro-indane-piperidine-3-carboxylic acid; 1'-(tert-Butoxycarbonyl)-2,3-dihydrospiro-[indene-1,4'-piperidine]-3-carboxylic acid

登记号

• CAS号: 185526-32-3
• MDL号: MFCD08461259
• PubChem SID: 162031029
• PubChem CID: 18467062

理论计算性质

• Acid pKa: 4.0876307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5084387
• LogD (pH = 7.4): -0.17268224
• Log P: 2.933991
• 摩尔折射率: 90.4281 cm^3
• 极化性: 35.231335 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%