tert-butyl 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride

• ChemBase编号: 287935
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: O=C(N1Cc2c(cccc2)C2(CCNCC2)C1)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1Cc2ccccc2C2(C1)CCNCC2)OC(C)(C)C.Cl
• InChI: InChI=1S/C18H26N2O2.ClH/c1-17(2,3)22-16(21)20-12-14-6-4-5-7-15(14)18(13-20)8-10-19-11-9-18;/h4-7,19H,8-13H2,1-3H3;1H
• InChIKey: VZPJVDIMBQBNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride
• IUPAC传统名: tert-butyl 1,3-dihydrospiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride
• 别名: tert-Butyl 1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate hydrochloride

登记号

• CAS号: 889139-52-0
• MDL号: MFCD11519417
• PubChem SID: 180673466
• PubChem CID: 49760901

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.74053204
• LogD (pH = 7.4): 0.18815078
• Log P: 2.4577057
• 摩尔折射率: 87.7106 cm^3
• 极化性: 34.390484 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%