(4aS,8aR)-6-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 552059
• Molecular Formular: C16H23ClN4O3
• Molecular Mass: 354.83182
• Monoisotopic Mass: 354.1458683
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ncc(c3)Cl)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C16H23ClN4O3/c17-13-8-18-20(10-13)11-16(24)19-6-4-14-12(9-19)2-3-15(23)21(14)5-1-7-22/h8,10,12,14,22H,1-7,9,11H2/t12-,14+/m0/s1
• InChIKey: FSGPOTOJNCOCDV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9813463
• LogD (pH = 7.4): -0.98133373
• Log P: -0.9813336
• Molar Refractivity: 100.9865 cm^3
• Polarizability: 34.66783 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.17
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5