N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 490310
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: C1(C(=O)N(CCc2ccccc2)C(CC)CC)C2(C1)CCNCC2
• Canonical SMILES: CCC(N(C(=O)C1CC21CCNCC2)CCc1ccccc1)CC
• InChI: InChI=1S/C21H32N2O/c1-3-18(4-2)23(15-10-17-8-6-5-7-9-17)20(24)19-16-21(19)11-13-22-14-12-21/h5-9,18-19,22H,3-4,10-16H2,1-2H3
• InChIKey: HEXZSUAQEGRWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(1-ethylpropyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25543782
• LogD (pH = 7.4): 0.94136006
• Log P: 3.4755442
• Molar Refractivity: 99.4954 cm^3
• Polarizability: 39.25488 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.26
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7