1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 746454
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-15-5-3-14(4-6-15)19(7-8-19)18(24)21-17-12-22(9-10-23)11-16(17)13-1-2-13/h3-6,13,16-17,23H,1-2,7-12H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: SUHXXJHOVOPVDY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55864173
• LogD (pH = 7.4): 1.1975906
• Log P: 2.2909768
• Molar Refractivity: 94.8044 cm^3
• Polarizability: 37.30192 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.73
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6