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

• ChemBase ID: 327415
• Molecular Formular: C30H32N6O2
• Molecular Mass: 508.61408
• Monoisotopic Mass: 508.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(CCc2ccccc2)C(=O)N(C3=O)Cc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C30H32N6O2/c1-33-26-12-6-5-11-25(26)32-27(33)22-34-18-14-30(15-19-34)28(37)35(21-24-10-7-16-31-20-24)29(38)36(30)17-13-23-8-3-2-4-9-23/h2-12,16,20H,13-15,17-19,21-22H2,1H3
• InChIKey: YOJDMXMKNCESSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-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-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-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): 1.0647185
• LogD (pH = 7.4): 2.750402
• Log P: 3.0795937
• Molar Refractivity: 145.9005 cm^3
• Polarizability: 57.44401 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -5.15
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7