N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

• ChemBase ID: 571846
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C17H23FN2O3/c1-23-16-5-4-12(18)8-13(16)17(22)19-15-10-20(6-7-21)9-14(15)11-2-3-11/h4-5,8,11,14-15,21H,2-3,6-7,9-10H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: HIBUPKDDVISSGL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-5-fluoro-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6616225
• LogD (pH = 7.4): 0.11011032
• Log P: 1.0565226
• Molar Refractivity: 85.3545 cm^3
• Polarizability: 32.651474 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.93
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6