methyl 4-oxo-4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butanoate

• ChemBase ID: 646519
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2O3/c1-18(2)20-7-5-19(6-8-20)15-24-13-4-11-23(16-24)12-14-25(17-23)21(26)9-10-22(27)28-3/h5-8,18H,4,9-17H2,1-3H3
• InChIKey: UUKBQQPSAXSJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butanoate
• IUPAC Traditional name: methyl 4-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• Synonyms: methyl 4-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24933654
• LogD (pH = 7.4): 1.3828152
• Log P: 2.905085
• Molar Refractivity: 111.5067 cm^3
• Polarizability: 43.595066 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -3.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5