1-(1-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 764028
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c27-19(17-13-21(14-23-17)7-9-22-10-8-21)25-11-5-15(6-12-25)26-18-4-2-1-3-16(18)24-20(26)28/h1-4,15,17,22-23H,5-14H2,(H,24,28)
• InChIKey: QRGINZAMBVTMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.2698097
• LogD (pH = 7.4): -5.0075426
• Log P: 0.17334296
• Molar Refractivity: 108.3535 cm^3
• Polarizability: 41.621532 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -2.46
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 2