(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 325902
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)C(n2cccc2)(C)C)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,21-9-3-4-10-21)18(25)20-12-8-16-15(14-20)6-7-17(24)22(16)11-5-13-23/h3-4,9-10,15-16,23H,5-8,11-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IQQPDLKBGRSOPU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-methyl-2-(pyrrol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29185155
• LogD (pH = 7.4): 0.29185197
• Log P: 0.29185197
• Molar Refractivity: 96.141 cm^3
• Polarizability: 37.25264 Å^3
• Polar Surface Area: 65.78 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: 1.02
• LOG S: -2.6
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 5