(4aS,8aR)-1-(3-aminopropyl)-6-(2-aminopyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 705122
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)N)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H25N5O2/c18-6-1-8-22-14-5-9-21(11-13(14)2-3-16(22)23)17(24)12-4-7-20-15(19)10-12/h4,7,10,13-14H,1-3,5-6,8-9,11,18H2,(H2,19,20)/t13-,14+/m0/s1
• InChIKey: AABSQGYSTUXOBI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5226707
• LogD (pH = 7.4): -3.6786513
• Log P: -1.3926613
• Molar Refractivity: 92.9644 cm^3
• Polarizability: 34.9603 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: -0.89
• LOG S: -2.17
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4