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

• ChemBase ID: 453470
• Molecular Formular: C35H38N6O
• Molecular Mass: 558.71582
• Monoisotopic Mass: 558.31070987
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C35H38N6O/c42-33(40-19-7-17-35(24-40)16-6-18-39(23-35)22-25-8-2-1-3-9-25)30-21-37-41(32(30)27-13-14-27)34-36-20-28-15-12-26-10-4-5-11-29(26)31(28)38-34/h1-5,8-11,20-21,27H,6-7,12-19,22-24H2
• InChIKey: QAMKSYWIDIWJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-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-cyclopropylpyrazole-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-cyclopropyl-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8718498
• LogD (pH = 7.4): 4.4864044
• Log P: 6.04868
• Molar Refractivity: 167.2845 cm^3
• Polarizability: 64.36367 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.93
• LOG S: -7.27
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5