(3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol

• ChemBase ID: 467604
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN(c1ncccc1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-16-14-25(15-22(16,27)17-8-6-9-17)21(26)19-12-7-13-23-20(19)24(2)18-10-4-3-5-11-18/h7,12-13,16-18,27H,3-6,8-11,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: YRYRRZUYVDNGCF-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2987216
• LogD (pH = 7.4): 3.439522
• Log P: 3.441676
• Molar Refractivity: 108.2371 cm^3
• Polarizability: 41.301685 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.17
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4