[(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 730911
• Molecular Formular: C20H30FN3O2
• Molecular Mass: 363.4695032
• Monoisotopic Mass: 363.23220544
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C20H30FN3O2/c1-15-4-5-18(21)10-19(15)20(26)24-12-16(17(13-24)14-25)11-23-7-3-6-22(2)8-9-23/h4-5,10,16-17,25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XRQUEKLYRNDBNL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.741883
• LogD (pH = 7.4): -1.1926872
• Log P: 0.8886868
• Molar Refractivity: 102.9737 cm^3
• Polarizability: 38.903694 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.36
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4