3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid

• ChemBase编号: 5525
• 分子式: C15H22NO6P
• 平均质量: 343.312041
• 单一同位素质量: 343.11847406
• SMILES: [C@@H](CCCC)(NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1
• Canonical SMILES: CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O
• InChI: InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
• InChIKey: FJQWWGCHPFSERW-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid
• IUPAC传统名: 3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid
• 别名: PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE

登记号

• PubChem SID: 99444364; 160968953
• PubChem CID: 444107

理论计算性质

ALOGPS 2.1

• Log P: 1.46
• LOG S: -2.71
• 溶解度: 6.71e-01 g/l

JChem

• Log P: 1.7017365
• 摩尔折射率: 83.5122 cm^3
• 极化性: 33.14498 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 1.5151086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0299575
• LogD (pH = 7.4): -3.738885

详细说明

DrugBank - DB07893

Drug information: experimental