(3R,4R)-4-methyl-3-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-ol

• ChemBase ID: 394199
• Molecular Formular: C16H29NO2
• Molecular Mass: 267.40696
• Monoisotopic Mass: 267.21982917
• SMILES: C1(C(C1C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H29NO2/c1-10(2)16(19)9-17(8-11(16)3)13(18)12-14(4,5)15(12,6)7/h10-12,19H,8-9H2,1-7H3/t11-,16-/m1/s1
• InChIKey: ZDTDSARWOSKUEE-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-methyl-3-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-4-methyl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2764835
• LogD (pH = 7.4): 2.2764876
• Log P: 2.2764878
• Molar Refractivity: 76.615 cm^3
• Polarizability: 30.566944 Å^3
• Polar Surface Area: 40.54 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: 2.94
• LOG S: -3.66
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2