N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide

• ChemBase ID: 862541
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)NCc1c(Cl)cccc1)C)O
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H25ClN2O2/c1-13-11-21(12-18(13,23)15-6-7-15)9-8-17(22)20-10-14-4-2-3-5-16(14)19/h2-5,13,15,23H,6-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: QEPXNFHRLFPCAG-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3550622
• LogD (pH = 7.4): -0.34804243
• Log P: 2.0921862
• Molar Refractivity: 92.0153 cm^3
• Polarizability: 36.191906 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: 2.14
• LOG S: -3.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6