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

• ChemBase ID: 541842
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CCc1cnccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-21(2)18(25)23-11-8-19(26)7-10-22(13-16(19)14-23)17(24)6-5-15-4-3-9-20-12-15/h3-4,9,12,16,26H,5-8,10-11,13-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: AEBVPZFUPJINRZ-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1301775
• LogD (pH = 7.4): -1.0395877
• Log P: -1.0382655
• Molar Refractivity: 98.388 cm^3
• Polarizability: 37.95319 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -1.99
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3