8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 749347
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-27-24(31)29(14-4-5-19-8-12-26-13-9-19)23(30)25(27)10-15-28(16-11-25)22-17-20-6-2-3-7-21(20)18-22/h2-3,6-9,12-13,22H,4-5,10-11,14-18H2,1H3
• InChIKey: PIUPYZNTPPHPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8684862
• LogD (pH = 7.4): 0.608333
• Log P: 2.6049054
• Molar Refractivity: 120.4895 cm^3
• Polarizability: 46.405045 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -4.8
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5