(3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 579051
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1nc(ncc1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-12-24(13-20(14,26)16-7-6-8-16)18(25)17-11-21-19(22-15(17)2)23-9-4-3-5-10-23/h11,14,16,26H,3-10,12-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: CRAGGVZCIUZRLA-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.62
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0018058
• LogD (pH = 7.4): 2.0026217
• Log P: 2.0026321
• Molar Refractivity: 102.4101 cm^3
• Polarizability: 38.50767 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.933837
• H Acceptors: 5