(4aS,8aR)-1-(3-aminopropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 415078
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3c[nH]nc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N5O2/c19-8-2-9-23-16-7-10-22(13-15(16)5-6-18(23)25)17(24)4-1-3-14-11-20-21-12-14/h11-12,15-16H,1-10,13,19H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: PCXYCJZRTJSJOE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7756975
• LogD (pH = 7.4): -3.0512452
• Log P: -0.7670338
• Molar Refractivity: 97.0482 cm^3
• Polarizability: 37.260357 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.21
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 7