benzyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 811970
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1cc2c(cc1)C[C@H](N(C2)C(=O)OCc1ccccc1)CN
• Canonical SMILES: NC[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O2/c19-11-17-10-15-8-4-5-9-16(15)12-20(17)18(21)22-13-14-6-2-1-3-7-14/h1-9,17H,10-13,19H2/t17-/m0/s1
• InChIKey: UCWFSUNQYKZJPE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: benzyl (3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: (S)-3-AMINOMETHYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1211525
• LogD (pH = 7.4): 1.1802409
• Log P: 2.787973
• 摩尔折射率: 86.0377 cm^3
• 极化性: 33.66664 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%