(4S,4aS,8aR)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 541546
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H26ClN3O/c1-14-19(21)17(23-22-14)13-24-12-11-20(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)24/h2-4,7-8,16,18,25H,5-6,9-13H2,1H3,(H,22,23)/t16-,18+,20+/m0/s1
• InChIKey: LIWQVKTUOQDQHW-ILZDJORESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aR)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aR)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aR*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyldecahydroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0258199
• LogD (pH = 7.4): 2.7405317
• Log P: 3.2398076
• Molar Refractivity: 101.9464 cm^3
• Polarizability: 39.488102 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -3.63
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3