N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 707609
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H33N3O2/c1-17(26)22-21-8-6-18(7-9-21)12-24-14-19(20(15-24)16-25)13-23-10-4-2-3-5-11-23/h6-9,19-20,25H,2-5,10-16H2,1H3,(H,22,26)/t19-,20-/m1/s1
• InChIKey: MBYIUQIKBVBTCJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.999828
• LogD (pH = 7.4): -1.787448
• Log P: 1.5015336
• Molar Refractivity: 108.0775 cm^3
• Polarizability: 41.362846 Å^3
• Polar Surface Area: 55.81 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: 1.4
• LOG S: -3.02
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6