(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 828042
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1nc3c(cc1)CCCC3)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1ccc2c(n1)CCCC2)O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(25)24-12-10-20(26)9-11-23(13-16(20)14-24)18-8-7-15-5-3-4-6-17(15)21-18/h7-8,16,26H,3-6,9-14H2,1-2H3/t16-,20-/m1/s1
• InChIKey: PRROQGPOYDVPCN-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30465126
• LogD (pH = 7.4): 1.0210515
• Log P: 1.2676796
• Molar Refractivity: 102.6643 cm^3
• Polarizability: 38.8239 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.81
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 1