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

• ChemBase ID: 540363
• Molecular Formular: C29H31FN4O2
• Molecular Mass: 486.5804432
• Monoisotopic Mass: 486.24310447
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C29H31FN4O2/c30-26-12-10-25(11-13-26)21-32-18-14-29(15-19-32)27(35)33(17-5-9-23-8-4-16-31-20-23)28(36)34(29)22-24-6-2-1-3-7-24/h1-4,6-8,10-13,16,20H,5,9,14-15,17-19,21-22H2
• InChIKey: TZDBLDGBSZXXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(4-fluorophenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(4-fluorophenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(4-fluorobenzyl)-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): 1.3728968
• LogD (pH = 7.4): 3.238022
• Log P: 4.0837636
• Molar Refractivity: 137.5837 cm^3
• Polarizability: 52.84698 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: 3.72
• LOG S: -5.42
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8