(4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 762866
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(c4n[nH]cc4)cc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H25N5OS/c19-7-10-23-16-6-9-22(11-13(16)1-4-18(23)24)12-14-2-3-17(25-14)15-5-8-20-21-15/h2-3,5,8,13,16H,1,4,6-7,9-12,19H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: JMWSLLANSMFSIV-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.2204385
• LogD (pH = 7.4): -2.400376
• Log P: 0.8897712
• Molar Refractivity: 100.0385 cm^3
• Polarizability: 39.811787 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.77
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5