(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

• ChemBase编号: 4521
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(CCCC(=N)N)[C@H]([C@H]1c2c(C[C@@H]1O)cc(cc2)c1cc(ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=N)N)O
• InChI: InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
• InChIKey: NMOUMGFCBOWPAB-RZUBCFFCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
• IUPAC传统名: (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
• 别名: 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

登记号

• PubChem SID: 99443337; 160967953
• PubChem CID: 5496862

理论计算性质

JChem

• Acid pKa: 4.5030675
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1577286
• LogD (pH = 7.4): 1.1915867
• Log P: 1.1919763
• 摩尔折射率: 122.0063 cm^3
• 极化性: 44.385242 Å^3
• 极化表面积: 116.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -4.57
• 溶解度: 1.06e-02 g/l

详细说明

DrugBank - DB06866

Drug information: experimental