6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 341476
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC2(C(C2)C(=O)NCCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H29N3O5/c1-35-19-6-4-5-18(15-19)9-12-28-24(32)22-16-27(22)10-13-29(14-11-27)23(31)17-30-25(33)20-7-2-3-8-21(20)26(30)34/h2-8,15,22H,9-14,16-17H2,1H3,(H,28,32)
• InChIKey: UTFWWRMSLDTNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.00904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5041392
• LogD (pH = 7.4): 1.5041394
• Log P: 1.5041394
• Molar Refractivity: 130.0648 cm^3
• Polarizability: 49.332054 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -4.98