(3S,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 556185
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-10-12(5-13(6-17)18(10)2)7-19-8-14(11-3-4-11)15(9-19)16(20)21/h5,11,14-15H,3-4,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XFTCRHFKJWCFRO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1378083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1210345
• LogD (pH = 7.4): -1.1212482
• Log P: -1.1200155
• Molar Refractivity: 80.4509 cm^3
• Polarizability: 30.555878 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -4.72
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4