8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 566867
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)Cc1cccnc1
• InChI: InChI=1S/C27H34N4O5/c1-20(14-21-5-6-23-24(15-21)36-19-35-23)17-29-10-7-27(8-11-29)25(32)30(18-22-4-3-9-28-16-22)26(33)31(27)12-13-34-2/h3-6,9,15-16,20H,7-8,10-14,17-19H2,1-2H3
• InChIKey: PCHHBDQCZTXGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2932037
• LogD (pH = 7.4): 0.08002513
• Log P: 2.1578195
• Molar Refractivity: 134.0367 cm^3
• Polarizability: 52.233727 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.81
• LOG S: -2.81
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 8