(3S,4S)-4-cyclopropyl-1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 343325
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-18(2)13-5-3-4-12(8-13)16(20)19-9-14(11-6-7-11)15(10-19)17(21)22/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OCRIJARNAQYBDD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.306904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3123474
• LogD (pH = 7.4): -1.3327376
• Log P: 1.1900805
• Molar Refractivity: 84.8043 cm^3
• Polarizability: 31.787636 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.35
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4