2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 614373
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1[C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C29H36N4O2/c1-21(2)14-17-31-18-15-26-23(19-31)11-8-16-32(26)27(34)20-33-29(35)25-13-7-6-12-24(25)28(30-33)22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,26H,8,11,14-20H2,1-2H3/t23-,26-/m1/s1
• InChIKey: IHKWOIODTIKHDZ-ZEQKJWHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[(4aR,8aR)-6-(3-methylbutyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• Synonyms: 2-{2-[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578062
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71435046
• LogD (pH = 7.4): 1.683749
• Log P: 4.166892
• Molar Refractivity: 139.925 cm^3
• Polarizability: 53.471416 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -5.84
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5