ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride

• ChemBase编号: 74882
• 分子式: C10H23ClNO5P
• 平均质量: 303.720081
• 单一同位素质量: 303.10023715
• SMILES: P(=O)(CCC(C(=O)OCC)N)(OCC)OCC.Cl
• Canonical SMILES: CCOC(=O)C(CCP(=O)(OCC)OCC)N.Cl
• InChI: InChI=1S/C10H22NO5P.ClH/c1-4-14-10(12)9(11)7-8-17(13,15-5-2)16-6-3;/h9H,4-8,11H2,1-3H3;1H
• InChIKey: GOEXBNXCVPOPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride
• IUPAC传统名: ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride
• 别名: (D,L)-(+,-)-2-Amino-4-(diethylphosphono)butanoic acid, ethyl ester, hydrochloride

登记号

• MDL号: MFCD01631219
• PubChem SID: 162039800
• PubChem CID: 44118701

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8374667
• LogD (pH = 7.4): -0.26531264
• Log P: 0.022477288
• 摩尔折射率: 63.9264 cm^3
• 极化性: 26.212694 Å^3
• 极化表面积: 87.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true