(2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 658499
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c2c(cncc2)ccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1ccnc2)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-19(2)14-8-16(17(21)22)20(11-14)10-13-5-3-4-12-9-18-7-6-15(12)13/h3-7,9,14,16H,8,10-11H2,1-2H3,(H,21,22)/t14-,16+/m1/s1
• InChIKey: GWNDNKWBFGTHLF-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.44
• LOG S: -4.68
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.8927109
• LogD (pH = 7.4): -1.3988925
• Log P: -1.3923056
• Molar Refractivity: 85.3096 cm^3
• Polarizability: 34.512756 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.6431897
• H Acceptors: 5
• H Donor: 1