(9H-fluoren-9-yl)methyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride

• ChemBase编号: 811971
• 分子式: C25H25ClN2O2
• 平均质量: 420.9312
• 单一同位素质量: 420.16045573
• SMILES: Cl.c1cc2c(cc1)C[C@H](N(C2)C(=O)OCC1c2ccccc2c2c1cccc2)CN
• Canonical SMILES: NC[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C25H24N2O2.ClH/c26-14-19-13-17-7-1-2-8-18(17)15-27(19)25(28)29-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24;/h1-12,19,24H,13-16,26H2;1H/t19-;/m0./s1
• InChIKey: VGEYJJHSMJNNCC-FYZYNONXSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride
• IUPAC传统名: 9H-fluoren-9-ylmethyl (3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate hydrochloride
• 别名: (S)-3-AMINOMETHYL-2-FMOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORIDE

理论计算性质

• Acid pKa: 17.40456
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.340265
• LogD (pH = 7.4): 2.6416583
• Log P: 4.2493906
• 摩尔折射率: 114.4375 cm^3
• 极化性: 45.78725 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%