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

• ChemBase ID: 837728
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H31N5O2/c1-3-34-28(36)33(19-22-11-8-10-21-9-4-5-12-23(21)22)27(35)29(34)15-17-32(18-16-29)20-26-30-24-13-6-7-14-25(24)31(26)2/h4-14H,3,15-20H2,1-2H3
• InChIKey: YJMUDLLWYWMUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6872733
• LogD (pH = 7.4): 3.3022258
• Log P: 3.6304166
• Molar Refractivity: 139.8886 cm^3
• Polarizability: 56.28863 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -5.14
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4