(3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 430241
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H17ClN2O/c1-9-7-16(8-13(9,17)10-2-3-10)12-5-4-11(14)6-15-12/h4-6,9-10,17H,2-3,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: QVZJCQQMRBUIRZ-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(5-chloropyridin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(5-chloro-2-pyridinyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4721546
• LogD (pH = 7.4): 2.5034735
• Log P: 2.5038888
• Molar Refractivity: 68.5549 cm^3
• Polarizability: 26.345404 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.13
• LOG S: -2.86
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2