diethyl [(1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl]phosphonate

• ChemBase编号: 3728
• 分子式: C9H19ClN3O5P
• 平均质量: 315.691021
• 单一同位素质量: 315.07508503
• SMILES: CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O
• Canonical SMILES: ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O
• InChI: InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
• InChIKey: YAKWPXVTIGTRJH-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl]phosphonate
• IUPAC传统名: fotemustina
• 别名: (+-)-Diethyl (1-(3-(2-chloroethyl)-3-nitrosoureido)ethyl)phosphonate; Diethyl-1-(3-(2-chloroethyl)-3-nitrosoureido)ethylphosphonate; Fotemustina [Spanish]; Fotemustinum [Latin]; Servier-10036; Fotemustine

登记号

• PubChem SID: 46505097; 160967166
• PubChem CID: 46936889

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.281335
• LogD (pH = 7.4): 1.2812502
• Log P: 1.2813362
• 摩尔折射率: 71.4238 cm^3
• 极化性: 27.539778 Å^3
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.064619

ALOGPS 2.1

• Log P: 1.23
• LOG S: -1.89
• 溶解度: 4.11e+00 g/l

详细说明

DrugBank - DB04106

Drug information: experimental