7-methyl-2-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 497783
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CC(n1c(CN2CCC3(C2)CCCN(C3=O)C)nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-17-8-5-4-7-16(17)21-18(24)13-23-12-10-20(14-23)9-6-11-22(3)19(20)25/h4-5,7-8,15H,6,9-14H2,1-3H3
• InChIKey: YZSQXAKXGXGGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.67443615
• LogD (pH = 7.4): 1.0699877
• Log P: 2.2230353
• Molar Refractivity: 99.5152 cm^3
• Polarizability: 39.797024 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.54
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3