2-[(3-methoxyphenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 463909
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1[nH]ccc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O3/c1-27-17-5-2-4-16(12-17)14-24-15-21(13-19(24)25)7-10-23(11-8-21)20(26)18-6-3-9-22-18/h2-6,9,12,22H,7-8,10-11,13-15H2,1H3
• InChIKey: VQGLIAHHNBWHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methoxybenzyl)-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2778997
• LogD (pH = 7.4): 1.2778999
• Log P: 1.2779
• Molar Refractivity: 103.203 cm^3
• Polarizability: 39.31478 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.14
• LOG S: -3.31
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4