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

• ChemBase ID: 789759
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C23H29N5O3/c1-31-16-6-13-28-22(30)27(18-20-8-3-5-12-25-20)21(29)23(28)9-14-26(15-10-23)17-19-7-2-4-11-24-19/h2-5,7-8,11-12H,6,9-10,13-18H2,1H3
• InChIKey: GNIYXEPFMQNQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4983789
• LogD (pH = 7.4): 0.12533459
• Log P: 0.44161433
• Molar Refractivity: 116.1063 cm^3
• Polarizability: 45.25012 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: -0.03
• LOG S: -2.35
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7