1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 347357
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H31N5/c1-26-15-16-27(2)23(17-26)11-13-28(14-12-23)22-19-9-6-10-20(19)24-21(25-22)18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: IDPLRPWGAQIBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,4-dimethyl-9-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,4-dimethyl-9-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2953056
• LogD (pH = 7.4): 1.8004997
• Log P: 3.7725735
• Molar Refractivity: 126.7237 cm^3
• Polarizability: 44.632484 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.4
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2