9-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropanecarbonyl-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 412751
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(non1)ccc(c2)CN1CCC2(CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCN(CC2)Cc1ccc2c(c1)non2)C1CC1
• InChI: InChI=1S/C21H28N4O2/c26-20(17-3-4-17)25-12-8-21(9-13-25)6-1-10-24(11-7-21)15-16-2-5-18-19(14-16)23-27-22-18/h2,5,14,17H,1,3-4,6-13,15H2
• InChIKey: ATIXYRIYVFIHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropanecarbonyl-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropanecarbonyl-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(cyclopropylcarbonyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5536323
• LogD (pH = 7.4): 1.1787176
• Log P: 2.3964605
• Molar Refractivity: 104.6395 cm^3
• Polarizability: 41.138393 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3