2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid

• ChemBase编号: 3633
• 分子式: C29H38N3O10P
• 平均质量: 619.599881
• 单一同位素质量: 619.22948106
• SMILES: C[C@H](NC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(c1)P(=O)(O)O)NC(=O)C)c1ccc(OCC2CCCCC2)c(c1)C(=O)N
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O
• InChI: InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1
• InChIKey: FXUGQWABROMTDA-GAJHUEQPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid
• IUPAC传统名: 4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid
• 别名: (4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid

登记号

• PubChem SID: 160967071; 46509016
• PubChem CID: 46936859

理论计算性质

JChem

• Acid pKa: 1.602613
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.6857889
• LogD (pH = 7.4): -5.7127924
• Log P: 0.5684
• 摩尔折射率: 155.3332 cm^3
• 极化性: 60.11572 Å^3
• 极化表面积: 214.58 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.63
• LOG S: -5.63
• 溶解度: 1.45e-03 g/l

详细说明

DrugBank - DB04003

Drug information: experimental