(3S,4S)-4-cyclopropyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 603430
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(c2cc(OC)ccc2)CC1)C1CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-25-17-4-2-3-16(11-17)21-9-7-15(8-10-21)22-12-18(14-5-6-14)19(13-22)20(23)24/h2-4,11,14-15,18-19H,5-10,12-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: IBOQOTZGOQOBIX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[1-(3-methoxyphenyl)-4-piperidinyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7154415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36933178
• LogD (pH = 7.4): -0.3633217
• Log P: -0.36334953
• Molar Refractivity: 97.8468 cm^3
• Polarizability: 37.778915 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -6.1
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5