(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(4-phenylbutanoyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 595814
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)C(=O)CCCc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(26)24-14-12-21(27)11-13-23(15-18(21)16-24)19(25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18,27H,6,9-16H2,1-2H3/t18-,21-/m1/s1
• InChIKey: HQVXNRHMNLHREP-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.672207 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.386789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6239751
• LogD (pH = 7.4): 0.6239756
• Log P: 0.62397563
• Molar Refractivity: 105.1459 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.69