(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

• ChemBase编号: 4520
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(CCCC(=N)N)[C@H]([C@H]1c2c(C[C@@H]1O)ccc(c2)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=N)N)cc(cc2)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
• InChIKey: ZSRRBAKATXAISL-LMNJBCLMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
• IUPAC传统名: (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
• 别名: 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

登记号

• PubChem SID: 99443336; 160967952
• PubChem CID: 448123

理论计算性质

JChem

• Acid pKa: 4.52269
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 1.0103569
• LogD (pH = 7.4): 1.0443555
• Log P: 1.0444484
• 摩尔折射率: 117.524 cm^3
• 极化性: 42.467 Å^3
• 极化表面积: 127.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.12
• LOG S: -4.06
• 溶解度: 3.32e-02 g/l

详细说明

DrugBank - DB06865

Drug information: experimental