(4aS,8aS)-2-(6-chloro-8-methylquinolin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 725774
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c12c(N3C[C@H]4[C@@](CC3)(CCNC4)O)ccnc1c(cc(c2)Cl)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(ccn2)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C18H22ClN3O/c1-12-8-14(19)9-15-16(2-5-21-17(12)15)22-7-4-18(23)3-6-20-10-13(18)11-22/h2,5,8-9,13,20,23H,3-4,6-7,10-11H2,1H3/t13-,18-/m0/s1
• InChIKey: GKBIZXIUFVINSF-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(6-chloro-8-methylquinolin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(6-chloro-8-methylquinolin-4-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(6-chloro-8-methylquinolin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2399864
• LogD (pH = 7.4): -0.19869156
• Log P: 2.1160963
• Molar Refractivity: 93.1806 cm^3
• Polarizability: 37.122375 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.0
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1