9-(furan-2-carbonyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 757081
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(cc(cc1)CN1CC2(N(CC1)C)CCN(C(=O)c1occc1)CC2)C(C)C
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1ccco1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-18(2)26-9-6-19(16-26)15-24-13-12-23(3)22(17-24)7-10-25(11-8-22)21(27)20-5-4-14-28-20/h4-6,9,14,16,18H,7-8,10-13,15,17H2,1-3H3
• InChIKey: FYKILIONOOEMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(furan-2-carbonyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-(furan-2-carbonyl)-4-[(1-isopropylpyrrol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-(2-furoyl)-4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1521363
• LogD (pH = 7.4): 0.52910197
• Log P: 1.9305956
• Molar Refractivity: 112.147 cm^3
• Polarizability: 42.78463 Å^3
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.57
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 4