(4S,4aS,8aS)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-decahydroquinolin-4-ol

• ChemBase ID: 592412
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-21(22(11-12-22)17-25-15-6-14-24-25)26-16-13-23(28,18-7-2-1-3-8-18)19-9-4-5-10-20(19)26/h1-3,6-8,14-15,19-20,28H,4-5,9-13,16-17H2/t19-,20-,23+/m0/s1
• InChIKey: BWFJZNJXDBRDPH-SXWKCWPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-4-phenyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7892275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7572167
• LogD (pH = 7.4): 2.7573495
• Log P: 2.7573512
• Molar Refractivity: 119.0188 cm^3
• Polarizability: 42.148033 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.36
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4