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

• ChemBase ID: 412396
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/C)/C)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: C/C=C(/CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1)\C
• InChI: InChI=1S/C27H34N4O2/c1-3-22(2)20-29-17-13-27(14-18-29)25(32)30(16-8-12-23-11-7-15-28-19-23)26(33)31(27)21-24-9-5-4-6-10-24/h3-7,9-11,15,19H,8,12-14,16-18,20-21H2,1-2H3/b22-3+
• InChIKey: GGJRELUTCSHNHC-HEQWTUPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2E)-2-methylbut-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(2E)-2-methylbut-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-[(2E)-2-methyl-2-buten-1-yl]-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): 0.39071396
• LogD (pH = 7.4): 2.1530473
• Log P: 3.5778346
• Molar Refractivity: 131.8729 cm^3
• Polarizability: 50.736176 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: 3.49
• LOG S: -4.69
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8