2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 513174
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-6-3-7-23(9-8-22)12-17-13-24(14-18(17)15-25)20(26)11-16-4-2-5-19(21)10-16/h2,4-5,10,17-18,25H,3,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: VQAVQZJXKONODY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: {(3R*,4R*)-1-[(3-chlorophenyl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.822046
• LogD (pH = 7.4): -1.2817589
• Log P: 0.8167735
• Molar Refractivity: 106.5723 cm^3
• Polarizability: 41.39572 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.93
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5