7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 385355
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-2-3-11-12(6-10)19-16(18-11)25-8-14(23)21-5-4-17(9-21)7-13(22)20-15(17)24/h2-3,6H,4-5,7-9H2,1H3,(H,18,19)(H,20,22,24)
• InChIKey: LYGVHNSZVOIPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7108823
• LogD (pH = 7.4): 0.7605208
• Log P: 0.7622535
• Molar Refractivity: 93.2284 cm^3
• Polarizability: 37.098507 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.4
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3