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

• ChemBase ID: 661638
• Molecular Formular: C27H34N6O2
• Molecular Mass: 474.59786
• Monoisotopic Mass: 474.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H34N6O2/c1-20(2)10-14-33-26(35)32(18-21-7-6-13-28-17-21)25(34)27(33)11-15-31(16-12-27)19-24-29-22-8-4-5-9-23(22)30(24)3/h4-9,13,17,20H,10-12,14-16,18-19H2,1-3H3
• InChIKey: AQVVVRPILVBCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6625022
• LogD (pH = 7.4): 2.3481855
• Log P: 2.6773775
• Molar Refractivity: 134.9551 cm^3
• Polarizability: 53.366108 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -4.65
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6