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

• ChemBase ID: 862042
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(C)C(=O)N(C3=O)Cc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C23H26N6O2/c1-26-19-8-4-3-7-18(19)25-20(26)16-28-12-9-23(10-13-28)21(30)29(22(31)27(23)2)15-17-6-5-11-24-14-17/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3
• InChIKey: KKBZFWSCBQTDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): -0.9807045
• LogD (pH = 7.4): 0.7191199
• Log P: 1.0664594
• Molar Refractivity: 116.5329 cm^3
• Polarizability: 45.99587 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.54
• LOG S: -2.95
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4