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

• ChemBase ID: 417304
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O5/c1-33-15-14-30-25(32)29(11-3-5-20-4-2-10-27-17-20)24(31)26(30)8-12-28(13-9-26)18-21-6-7-22-23(16-21)35-19-34-22/h2,4,6-7,10,16-17H,3,5,8-9,11-15,18-19H2,1H3
• InChIKey: XPPLDWPOMZCZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.900735
• LogD (pH = 7.4): 0.9640471
• Log P: 1.7928466
• Molar Refractivity: 129.5651 cm^3
• Polarizability: 50.471504 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: 1.64
• LOG S: -2.58
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 8