9-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 601618
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc3c([nH]1)cc(cc3)C)CC2)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)25-14-21(7-6-20(25)26)8-10-24(11-9-21)13-19-22-17-5-4-16(3)12-18(17)23-19/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: PWWMZPSPZWORLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43589994
• LogD (pH = 7.4): 2.0771365
• Log P: 2.445415
• Molar Refractivity: 104.2089 cm^3
• Polarizability: 41.644104 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.56
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3