(3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 859028
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c22-19(23)18-13-21(12-17(18)14-6-7-14)16-8-10-20(11-9-16)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,22,23)/t17-,18+/m0/s1
• InChIKey: LNZMSRVZTTVNKF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3637662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2171185
• LogD (pH = 7.4): -0.20570776
• Log P: -0.20584682
• Molar Refractivity: 91.3836 cm^3
• Polarizability: 35.25877 Å^3
• Polar Surface Area: 43.78 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: 2.81
• LOG S: -5.96
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4