3-benzyl-1-(3-methoxypropyl)-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 612996
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2nccnc2cc1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nccn2)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-17-5-14-32-26(34)31(20-21-6-3-2-4-7-21)25(33)27(32)10-15-30(16-11-27)19-22-8-9-23-24(18-22)29-13-12-28-23/h2-4,6-9,12-13,18H,5,10-11,14-17,19-20H2,1H3
• InChIKey: NKRCULHRRZKUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-methoxypropyl)-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1-(3-methoxypropyl)-8-(quinoxalin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1-(3-methoxypropyl)-8-(6-quinoxalinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.89872116
• LogD (pH = 7.4): 0.83703125
• Log P: 2.0398479
• Molar Refractivity: 132.8569 cm^3
• Polarizability: 52.762886 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.1
• LOG S: -3.37
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7