2-{2-[(4aR,8aS)-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 393186
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1[C@@H]2[C@@H](CN(CC2)CC(C)C)CCC1
• Canonical SMILES: CC(CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C29H36N4O2/c1-21(2)18-31-16-14-27-23(19-31)11-8-15-32(27)28(34)20-33-29(35)25-13-7-6-12-24(25)26(30-33)17-22-9-4-3-5-10-22/h3-7,9-10,12-13,21,23,27H,8,11,14-20H2,1-2H3/t23-,27+/m1/s1
• InChIKey: OAUIYNCAECLKFZ-KCWPFWIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aR,8aS)-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[(4aR,8aS)-6-(2-methylpropyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-4-benzylphthalazin-1-one
• Synonyms: 4-benzyl-2-{2-[(4aR*,8aS*)-6-isobutyloctahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2865724
• LogD (pH = 7.4): 1.2996968
• Log P: 3.7329113
• Molar Refractivity: 139.7962 cm^3
• Polarizability: 53.484844 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: 3.13
• LOG S: -5.2
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5