1,8-dibenzyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 824369
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O2/c34-27-29(15-19-31(20-16-29)22-25-9-3-1-4-10-25)33(23-26-11-5-2-6-12-26)28(35)32(27)18-8-14-24-13-7-17-30-21-24/h1-7,9-13,17,21H,8,14-16,18-20,22-23H2
• InChIKey: REYKAINXYONUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dibenzyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1,8-dibenzyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1,8-dibenzyl-3-[3-(3-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): 0.7565767
• LogD (pH = 7.4): 2.5204055
• Log P: 3.9410617
• Molar Refractivity: 137.3673 cm^3
• Polarizability: 53.208263 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -5.05
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8