(4aS,8aS)-2-[(5-methyl-1H-indol-3-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 533481
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H26N2O/c1-14-5-6-18-17(10-14)15(11-20-18)12-21-9-8-19(22)7-3-2-4-16(19)13-21/h5-6,10-11,16,20,22H,2-4,7-9,12-13H2,1H3/t16-,19-/m0/s1
• InChIKey: JUBPIEQDMZZQOF-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(5-methyl-1H-indol-3-yl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(5-methyl-1H-indol-3-yl)methyl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(5-methyl-1H-indol-3-yl)methyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.30366257
• LogD (pH = 7.4): 0.8876521
• Log P: 3.108151
• Molar Refractivity: 90.8301 cm^3
• Polarizability: 36.453964 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.83
• LOG S: -2.79
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 2