(9H-fluoren-9-yl)methyl N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate hydrochloride

• ChemBase编号: 800977
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: Cl.N(C(=O)OCC1c2ccccc2c2ccccc12)C[C@H]1NCCC1
• Canonical SMILES: O=C(NC[C@@H]1CCCN1)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/c23-20(22-12-14-6-5-11-21-14)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,14,19,21H,5-6,11-13H2,(H,22,23);1H/t14-;/m0./s1
• InChIKey: UHOBWBFDVGTBKK-UQKRIMTDSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate hydrochloride
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-[(2S)-pyrrolidin-2-ylmethyl]carbamate hydrochloride
• 别名: (S)-Pyrrolidin-2-ylmethyl-carbamic acid 9H-fluoren-9-ylmethyl ester hydrochloride

理论计算性质

• Acid pKa: 15.200961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.1357359
• LogD (pH = 7.4): 0.20154576
• Log P: 3.0997307
• 摩尔折射率: 93.9342 cm^3
• 极化性: 38.005672 Å^3
• 极化表面积: 50.36 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%