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

• ChemBase ID: 695834
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H23N3O3/c20-10-2-8-19-14-6-9-18(11-12(14)4-5-15(19)21)16(22)13-3-1-7-17-13/h1,3,7,12,14,17,20H,2,4-6,8-11H2/t12-,14+/m0/s1
• InChIKey: TVBCPHCFBCFCAA-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.833754
• LogD (pH = 7.4): -0.8337537
• Log P: -0.83375347
• Molar Refractivity: 83.0862 cm^3
• Polarizability: 31.541569 Å^3
• Polar Surface Area: 76.64 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: -1.72
• LOG S: -1.27
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4