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

• ChemBase ID: 511120
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c[nH]cc3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H25N3O2/c25-20-7-6-18-15-23(21(26)17-8-11-22-14-17)12-10-19(18)24(20)13-9-16-4-2-1-3-5-16/h1-5,8,11,14,18-19,22H,6-7,9-10,12-13,15H2/t18-,19+/m0/s1
• InChIKey: GYUGTCSPKRDSLJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8895216
• LogD (pH = 7.4): 1.889522
• Log P: 1.889522
• Molar Refractivity: 101.4186 cm^3
• Polarizability: 38.63227 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.26
• LOG S: -2.84
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4