3-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 587910
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-12-4-5-13-14(11-12)21-15(20-13)3-2-10-23-16(24)18(22-17(23)25)6-8-19-9-7-18/h4-5,11,19H,2-3,6-10H2,1H3,(H,20,21)(H,22,25)
• InChIKey: UKLDWJZCQKPLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[3-(5-methyl-1H-benzimidazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.437323
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9072366
• LogD (pH = 7.4): -1.7644365
• Log P: 0.5640288
• Molar Refractivity: 93.4847 cm^3
• Polarizability: 37.305683 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.1
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4