[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide

• ChemBase编号: 1977
• 分子式: C18H36NO6PS2
• 平均质量: 457.585301
• 单一同位素质量: 457.17216651
• SMILES: CCCCC(=O)OC[C@H](COP(=S)([S-])OCC[N+](C)(C)C)OC(=O)CCCC
• Canonical SMILES: CCCCC(=O)O[C@@H](COP(=S)(OCC[N+](C)(C)C)[S-])COC(=O)CCCC
• InChI: InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
• InChIKey: WEXRBKRFCBLWEL-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: [(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
• IUPAC传统名: [(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
• 别名: 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

登记号

• PubChem SID: 46505514; 160965432
• PubChem CID: 447776

理论计算性质

JChem

• Acid pKa: 1.3482877
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6257238
• LogD (pH = 7.4): 2.625754
• Log P: -0.031263646
• 摩尔折射率: 130.6249 cm^3
• 极化性: 48.37902 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -6.47
• 溶解度: 1.75e-04 g/l

详细说明

DrugBank - DB02225

Drug information: experimental