4-(4-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-5-cyclopropyl-1H-pyrazol-1-yl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 667746
• Molecular Formular: C36H40N6O
• Molecular Mass: 572.7424
• Monoisotopic Mass: 572.32635993
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C36H40N6O/c43-34(41-20-8-18-36(25-41)17-7-19-40(24-36)23-26-9-2-1-3-10-26)31-22-38-42(33(31)28-15-16-28)35-37-21-29-13-6-12-27-11-4-5-14-30(27)32(29)39-35/h1-5,9-11,14,21-22,28H,6-8,12-13,15-20,23-25H2
• InChIKey: HWNHKLRMPCEBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-5-cyclopropyl-1H-pyrazol-1-yl)-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 4-(4-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-5-cyclopropylpyrazol-1-yl)-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-{4-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3164184
• LogD (pH = 7.4): 4.930973
• Log P: 6.4932485
• Molar Refractivity: 171.8855 cm^3
• Polarizability: 66.20906 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: 6.49
• LOG S: -7.61
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5