2-{3-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 534180
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c23-17(21-10-7-19(25)6-8-20-11-15(19)13-21)5-9-22-12-14-3-1-2-4-16(14)18(22)24/h1-4,15,20,25H,5-13H2/t15-,19-/m0/s1
• InChIKey: HSLPTAKHLRLPFY-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.050189
• LogD (pH = 7.4): -3.043344
• Log P: -0.8624431
• Molar Refractivity: 94.8107 cm^3
• Polarizability: 36.43841 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.6
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3