2-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 645915
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCN1Cc2c(C1=O)cccc2)O
• InChI: InChI=1S/C21H29N3O4/c22-8-12-28-18-13-17(25)21(18)6-10-23(11-7-21)19(26)5-9-24-14-15-3-1-2-4-16(15)20(24)27/h1-4,17-18,25H,5-14,22H2/t17-,18+/m1/s1
• InChIKey: DJRCNEMYYFDOPA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]-3-oxopropyl}isoindolin-1-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.7
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.74

JChem

• Molar Refractivity: 105.5369 cm^3
• Polarizability: 40.825138 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.587441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8751872
• LogD (pH = 7.4): -2.8991778
• Log P: -0.8921272