N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 687622
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H25ClN2O3/c1-24-17-5-2-12(8-15(17)19)9-21-10-14(13-3-4-13)16(11-21)20-18(23)6-7-22/h2,5,8,13-14,16,22H,3-4,6-7,9-11H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: XRUIXFFIRUMYLZ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-[(3R*,4S*)-1-(3-chloro-4-methoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67501676
• LogD (pH = 7.4): 1.0278265
• Log P: 1.4980308
• Molar Refractivity: 93.9943 cm^3
• Polarizability: 36.903347 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.63
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7