(9H-fluoren-9-yl)methyl N-{[(3S)-morpholin-3-yl]methyl}carbamate

• ChemBase编号: 814464
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N(C(=O)OCC1c2ccccc2c2ccccc12)C[C@H]1COCCN1
• Canonical SMILES: O=C(NC[C@H]1COCCN1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H22N2O3/c23-20(22-11-14-12-24-10-9-21-14)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19,21H,9-13H2,(H,22,23)/t14-/m0/s1
• InChIKey: GQGWOFOKMZWBJR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl N-{[(3S)-morpholin-3-yl]methyl}carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-[(3S)-morpholin-3-ylmethyl]carbamate
• 别名: (S)-(9H-fluoren-9-yl)methyl morpholin-3-ylmethylcarbamate

理论计算性质

• Acid pKa: 15.007239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27198783
• LogD (pH = 7.4): 1.9708499
• Log P: 2.4754326
• 摩尔折射率: 95.4677 cm^3
• 极化性: 38.671253 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%