1-(2-methoxyethyl)-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: 615478
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccnc1
• InChI: InChI=1S/C25H30N6O3/c1-28-21-8-4-3-7-20(21)27-22(28)18-29-12-9-25(10-13-29)23(32)30(17-19-6-5-11-26-16-19)24(33)31(25)14-15-34-2/h3-8,11,16H,9-10,12-15,17-18H2,1-2H3
• InChIKey: XTBBSDOGOPCYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): -0.99539036
• LogD (pH = 7.4): 0.6902926
• Log P: 1.0194839
• Molar Refractivity: 127.5764 cm^3
• Polarizability: 50.372665 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.76
• LOG S: -2.47
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6