3-[(4-methoxyphenyl)methyl]-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 860326
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-21(28)26(15-17-6-8-19(29-2)9-7-17)20(27)22(24)10-13-25(14-11-22)16-18-5-3-4-12-23-18/h3-9,12H,10-11,13-16H2,1-2H3
• InChIKey: RQYMNBGGYWNFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(4-methoxybenzyl)-1-methyl-8-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55855584
• LogD (pH = 7.4): 1.0675192
• Log P: 1.4071593
• Molar Refractivity: 109.3397 cm^3
• Polarizability: 42.44214 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -2.68
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4