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

• ChemBase ID: 502230
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C15H23N5O2/c16-6-1-8-20-13-5-9-19(10-11(13)2-3-14(20)21)15(22)12-4-7-17-18-12/h4,7,11,13H,1-3,5-6,8-10,16H2,(H,17,18)/t11-,13+/m0/s1
• InChIKey: YYXXJFLDKJQJCH-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.427953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2589564
• LogD (pH = 7.4): -3.53435
• Log P: -1.6172798
• Molar Refractivity: 83.4228 cm^3
• Polarizability: 31.554657 Å^3
• Polar Surface Area: 95.32 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: -1.93
• LOG S: -1.09
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4