(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 630759
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H25N5O2/c25-18-5-4-15-13-23(19(26)16-3-1-7-21-16)11-6-17(15)24(18)10-2-9-22-12-8-20-14-22/h1,3,7-8,12,14-15,17,21H,2,4-6,9-11,13H2/t15-,17+/m0/s1
• InChIKey: LXUXUGCJXZYXAX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7695611
• LogD (pH = 7.4): -0.30538994
• Log P: -0.23672457
• Molar Refractivity: 98.7344 cm^3
• Polarizability: 37.313667 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.21
• LOG S: -2.07
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 5