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

• ChemBase ID: 844163
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(C)C(=O)N(C3=O)CCCc2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C25H30N6O2/c1-28-21-8-4-3-7-20(21)27-22(28)18-30-16-11-25(12-17-30)23(32)31(24(33)29(25)2)15-5-6-19-9-13-26-14-10-19/h3-4,7-10,13-14H,5-6,11-12,15-18H2,1-2H3
• InChIKey: FVEMCKJYAULDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(4-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): -0.29244265
• LogD (pH = 7.4): 1.4516076
• Log P: 1.7996893
• Molar Refractivity: 125.8889 cm^3
• Polarizability: 49.68241 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -4.05
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6