(4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 655104
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc2c(cc1CO)cccc2C)N1C[C@H]2[C@@](CC1)(CCN(C(=O)N(C)C)C2)O
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)C
• InChI: InChI=1S/C22H30N4O3/c1-15-5-4-6-16-11-17(14-27)20(23-19(15)16)25-9-7-22(29)8-10-26(13-18(22)12-25)21(28)24(2)3/h4-6,11,18,27,29H,7-10,12-14H2,1-3H3/t18-,22-/m1/s1
• InChIKey: BOKPBKIVEDBIHY-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-7-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80173975
• LogD (pH = 7.4): 1.0583698
• Log P: 1.0629082
• Molar Refractivity: 113.5412 cm^3
• Polarizability: 44.057217 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.54
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 2