(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 487625
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N5O2/c24-17-4-3-13-11-22(18(25)15-2-1-7-20-15)8-6-16(13)23(17)9-5-14-10-19-12-21-14/h1-2,7,10,12-13,16,20H,3-6,8-9,11H2,(H,19,21)/t13-,16+/m0/s1
• InChIKey: HMZKZSJHPGWJSW-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrrol-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0681427
• LogD (pH = 7.4): -0.3311291
• Log P: -0.27912349
• Molar Refractivity: 93.6731 cm^3
• Polarizability: 35.477688 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.49
• LOG S: -1.73
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4