(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 590881
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)c([nH]nc1C)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O3/c1-12-15(13(2)20-19-12)10-18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h14,16,23H,3-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: ITSRCJKEHRCHNO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.050173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2214369
• LogD (pH = 7.4): -1.2183968
• Log P: -1.2183579
• Molar Refractivity: 95.9299 cm^3
• Polarizability: 36.22202 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.17
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5