1-{4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 862166
• Molecular Formular: C18H31N3O4
• Molecular Mass: 353.45644
• Monoisotopic Mass: 353.23145649
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCCN1C(=O)CCC1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCN1CCCC1=O)O
• InChI: InChI=1S/C18H31N3O4/c19-7-12-25-15-13-14(22)18(15)5-10-21(11-6-18)17(24)4-2-9-20-8-1-3-16(20)23/h14-15,22H,1-13,19H2/t14-,15+/m1/s1
• InChIKey: OVFXWSSXPVPDKC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]-4-oxobutyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.964925
• LogD (pH = 7.4): -3.9889154
• Log P: -1.9818648
• Molar Refractivity: 93.9621 cm^3
• Polarizability: 36.997166 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -2.1
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 7