(3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 832105
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C14H20N2O2/c1-9-7-16(8-14(9,18)11-3-4-11)13(17)12-5-6-15-10(12)2/h5-6,9,11,15,18H,3-4,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: JSPWGRPFBXBNQF-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.992453
• LogD (pH = 7.4): 0.9924529
• Log P: 0.9924531
• Molar Refractivity: 69.9452 cm^3
• Polarizability: 26.541164 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.31
• LOG S: -2.06
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2