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

• ChemBase ID: 635996
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: CC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C25H32N4O2/c1-20(2)27-16-12-25(13-17-27)23(30)28(15-7-11-21-10-6-14-26-18-21)24(31)29(25)19-22-8-4-3-5-9-22/h3-6,8-10,14,18,20H,7,11-13,15-17,19H2,1-2H3
• InChIKey: MRMACFBVXZTPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-(propan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-isopropyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-isopropyl-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): -0.37263253
• LogD (pH = 7.4): 1.2346278
• Log P: 2.9899716
• Molar Refractivity: 121.9221 cm^3
• Polarizability: 47.289494 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.0
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6