(3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 721956
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21NO4/c20-17(13-5-6-16-12(8-13)2-1-7-23-16)19-9-14(11-3-4-11)15(10-19)18(21)22/h5-6,8,11,14-15H,1-4,7,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OIMYHMRAPJTIIF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8858616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39597276
• LogD (pH = 7.4): -1.2055352
• Log P: 2.0153084
• Molar Refractivity: 84.7495 cm^3
• Polarizability: 32.37811 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.33
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3