2-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-1H-pyrazole-4-carbonyl)-8-benzyl-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 653802
• Molecular Formular: C36H36N6O2
• Molecular Mass: 584.71004
• Monoisotopic Mass: 584.28997442
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)c1occc1)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C36H36N6O2/c43-34(41-19-8-17-36(25-41)16-7-18-40(24-36)23-26-9-2-1-3-10-26)30-22-38-42(33(30)31-13-6-20-44-31)35-37-21-28-15-14-27-11-4-5-12-29(27)32(28)39-35/h1-6,9-13,20-22H,7-8,14-19,23-25H2
• InChIKey: YUKNMRJINSXKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-1H-pyrazole-4-carbonyl)-8-benzyl-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)pyrazole-4-carbonyl)-8-benzyl-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-[4-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-5-(2-furyl)-1H-pyrazol-1-yl]-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8918877
• LogD (pH = 7.4): 4.5191107
• Log P: 6.052822
• Molar Refractivity: 172.346 cm^3
• Polarizability: 67.48505 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 6.7
• LOG S: -7.48
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5