(4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 732943
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H24N4O2/c1-2-8-21-14-6-9-20(11-13(14)3-4-16(21)22)17(23)12-5-7-19-15(18)10-12/h5,7,10,13-14H,2-4,6,8-9,11H2,1H3,(H2,18,19)/t13-,14+/m0/s1
• InChIKey: KVHXDDDTZFRALO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2-aminoisonicotinoyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.102203034
• LogD (pH = 7.4): 0.22191289
• Log P: 0.22369304
• Molar Refractivity: 89.4218 cm^3
• Polarizability: 33.431095 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -1.96
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3