(3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 506697
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C[C@H](CC2)O)CC1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-18-11-14-27(15-18)23(29)17-9-12-26(13-10-17)22-19-7-4-8-20(19)24-21(25-22)16-5-2-1-3-6-16/h1-3,5-6,17-18,28H,4,7-15H2/t18-/m0/s1
• InChIKey: VUXSKTBRMZCHPE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S)-1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.827499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.715075
• LogD (pH = 7.4): 3.1033478
• Log P: 3.1114695
• Molar Refractivity: 124.1893 cm^3
• Polarizability: 43.371815 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -5.09