2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide

• ChemBase ID: 561211
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H23N5O2/c17-6-9-21-13-5-8-20(10-11(13)3-4-14(21)22)16-12(15(18)23)2-1-7-19-16/h1-2,7,11,13H,3-6,8-10,17H2,(H2,18,23)/t11-,13+/m0/s1
• InChIKey: FMGNWNNEGJUUOF-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• Synonyms: 2-[(4aS*,8aR*)-1-(2-aminoethyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0520177
• LogD (pH = 7.4): -2.705502
• Log P: -0.96300346
• Molar Refractivity: 88.0338 cm^3
• Polarizability: 33.125465 Å^3
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -2.21
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4