9-(1H-1,3-benzodiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 389413
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c27-20-5-6-22(14-26(20)13-17-2-1-11-29-17)7-9-25(10-8-22)21(28)16-3-4-18-19(12-16)24-15-23-18/h3-4,12,15,17H,1-2,5-11,13-14H2,(H,23,24)
• InChIKey: GKUCOEAAGBGRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,3-benzodiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-1,3-benzodiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-benzimidazol-5-ylcarbonyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76562136
• LogD (pH = 7.4): 0.8592341
• Log P: 0.8606288
• Molar Refractivity: 109.2571 cm^3
• Polarizability: 42.977554 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -3.24
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3