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

• ChemBase ID: 418044
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: [C@@]1([C@@H](CN(C1)CCCn1nccc1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)CCCn1cccn1
• InChI: InChI=1S/C12H21N3O/c1-11-9-14(10-12(11,2)16)6-4-8-15-7-3-5-13-15/h3,5,7,11,16H,4,6,8-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RRXORAXYGZYNCJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3895235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9366727
• LogD (pH = 7.4): -1.8510094
• Log P: 0.49771023
• Molar Refractivity: 75.7594 cm^3
• Polarizability: 25.04542 Å^3
• Polar Surface Area: 41.29 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: 0.82
• LOG S: -0.52
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4