(4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 459847
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H25N5O2/c1-19-7-9-22-14-5-8-21(11-13(14)2-3-16(22)23)17(24)12-4-6-20-15(18)10-12/h4,6,10,13-14,19H,2-3,5,7-9,11H2,1H3,(H2,18,20)/t13-,14+/m0/s1
• InChIKey: WURSQMCGJUYJSI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2-aminoisonicotinoyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.1511998
• Log P: -1.0200408
• Molar Refractivity: 92.8736 cm^3
• Polarizability: 34.9603 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3222475

供应商提供(Chembridge)

• Log P: -0.87
• LOG S: -2.18
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2