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

• ChemBase ID: 354749
• Molecular Formular: C26H32N6O2
• Molecular Mass: 460.57128
• Monoisotopic Mass: 460.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N6O2/c1-3-32-25(34)31(15-7-9-20-8-6-14-27-18-20)24(33)26(32)12-16-30(17-13-26)19-23-28-21-10-4-5-11-22(21)29(23)2/h4-6,8,10-11,14,18H,3,7,9,12-13,15-17,19H2,1-2H3
• InChIKey: DGTKUTDOBMUUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.77
• LOG S: -4.4
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 130.6375 cm^3
• Polarizability: 51.52529 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12089865
• LogD (pH = 7.4): 1.8269753
• Log P: 2.1564972