1-[3-oxo-3-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 389486
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C25H37N3O2/c1-20(2)22-8-6-21(7-9-22)17-26-13-4-11-25(18-26)12-16-28(19-25)24(30)10-15-27-14-3-5-23(27)29/h6-9,20H,3-5,10-19H2,1-2H3
• InChIKey: CWSRJSIHKQQKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-oxo-3-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 1-{3-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63768494
• LogD (pH = 7.4): 0.99446696
• Log P: 2.516737
• Molar Refractivity: 121.1392 cm^3
• Polarizability: 46.995907 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -2.57
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5