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

• ChemBase ID: 540052
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C27H36N4O2/c1-26(2,3)21-29-17-13-27(14-18-29)24(32)30(16-8-12-22-11-7-15-28-19-22)25(33)31(27)20-23-9-5-4-6-10-23/h4-7,9-11,15,19H,8,12-14,16-18,20-21H2,1-3H3
• InChIKey: PPEBOHCGEFYTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-(2,2-dimethylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-(2,2-dimethylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(2,2-dimethylpropyl)-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): 0.39000952
• LogD (pH = 7.4): 1.8436244
• Log P: 3.8388927
• Molar Refractivity: 130.897 cm^3
• Polarizability: 50.975628 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: 3.64
• LOG S: -4.67
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8