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

• ChemBase ID: 627081
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C28H31N5O2/c34-26-28(12-18-31(19-13-28)21-25-10-15-29-16-11-25)33(22-24-6-2-1-3-7-24)27(35)32(26)17-5-9-23-8-4-14-30-20-23/h1-4,6-8,10-11,14-16,20H,5,9,12-13,17-19,21-22H2
• InChIKey: VWAZWPAGQBIYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09021937
• LogD (pH = 7.4): 1.7751572
• Log P: 2.7233894
• Molar Refractivity: 135.2104 cm^3
• Polarizability: 52.29912 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -4.08
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8