3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase ID: 862379
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CCC(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-18-3-5-19(6-4-18)15-24-21(27)9-13-25-14-11-23(17-25)10-2-12-26(22(23)28)16-20-7-8-20/h3-6,20H,2,7-17H2,1H3,(H,24,27)
• InChIKey: UKGXUYSEZIHURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide
• Synonyms: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-(4-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.729552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1648482
• LogD (pH = 7.4): -0.23135388
• Log P: 2.2922797
• Molar Refractivity: 111.6997 cm^3
• Polarizability: 43.31216 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.2
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7