5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 373239
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c1-23-16-6-5-13(10-15(16)17(20)21)11-19-9-8-18(22)7-3-2-4-14(18)12-19/h5-6,10,14,22H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-,18-/m0/s1
• InChIKey: FQMXTQPPENZKSN-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2075596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73511344
• LogD (pH = 7.4): -0.74851066
• Log P: -0.734289
• Molar Refractivity: 88.4218 cm^3
• Polarizability: 34.280888 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.0
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4