(3R,4R)-3-cyclobutyl-4-methyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-3-ol

• ChemBase ID: 567358
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: [C@]1([C@@H](CN(C1)CCCn1nccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)CCCn1cccn1
• InChI: InChI=1S/C15H25N3O/c1-13-11-17(8-4-10-18-9-3-7-16-18)12-15(13,19)14-5-2-6-14/h3,7,9,13-14,19H,2,4-6,8,10-12H2,1H3/t13-,15+/m1/s1
• InChIKey: HSCKKJPKZCPESK-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[3-(pyrazol-1-yl)propyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1042988
• LogD (pH = 7.4): -1.2971408
• Log P: 1.3660482
• Molar Refractivity: 87.5538 cm^3
• Polarizability: 29.841593 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.61
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5