3-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 865174
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(c2c(n1)cccc2)C(C)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1nc3c(n1C(C)C)cccc3)CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-12(2)23-14-6-4-3-5-13(14)20-15(23)11-22-16(24)18(21-17(22)25)7-9-19-10-8-18/h3-6,12,19H,7-11H2,1-2H3,(H,21,25)
• InChIKey: QKTLQXNXSJMDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5748153
• LogD (pH = 7.4): -1.7968326
• Log P: 0.57103926
• Molar Refractivity: 93.0532 cm^3
• Polarizability: 37.303135 Å^3
• Polar Surface Area: 79.26 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: 2.32
• LOG S: -3.67
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3