N-[(3S,4R)-1-[3-(benzyloxy)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 740268
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOCc1ccccc1)C(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c1-15(2)18-12-21(13-19(18)20-16(3)22)10-7-11-23-14-17-8-5-4-6-9-17/h4-6,8-9,15,18-19H,7,10-14H2,1-3H3,(H,20,22)/t18-,19+/m0/s1
• InChIKey: DIJPRDFKQHDFNO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(benzyloxy)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(benzyloxy)propyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(benzyloxy)propyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.868131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2277985
• LogD (pH = 7.4): 0.1788608
• Log P: 2.1086028
• Molar Refractivity: 94.0358 cm^3
• Polarizability: 36.968174 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.9
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8