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

• ChemBase ID: 427899
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H29N3O2/c25-20-9-8-17-15-23(21(26)18-7-4-12-22-18)13-11-19(17)24(20)14-10-16-5-2-1-3-6-16/h4-5,7,12,17,19,22H,1-3,6,8-11,13-15H2/t17-,19+/m0/s1
• InChIKey: OTKDSXGDSUBYKH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.871707
• LogD (pH = 7.4): 1.8717073
• Log P: 1.8717076
• Molar Refractivity: 103.2015 cm^3
• Polarizability: 39.12004 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: 1.62
• LOG S: -3.17
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4