(3S,4S)-1-cycloheptanecarbonyl-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 509095
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: N1(C[C@H]([C@@H](C1)C1CC1)C(=O)O)C(=O)C1CCCCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C1CCCCCC1
• InChI: InChI=1S/C16H25NO3/c18-15(12-5-3-1-2-4-6-12)17-9-13(11-7-8-11)14(10-17)16(19)20/h11-14H,1-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: XDEMIDWAXTYJKH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-cycloheptanecarbonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-cycloheptanecarbonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(cycloheptylcarbonyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6177793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4576383
• LogD (pH = 7.4): -0.31903285
• Log P: 2.3924189
• Molar Refractivity: 75.5084 cm^3
• Polarizability: 29.75193 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.64
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3