N-[(3S,4R)-1-cyclopentanecarbonyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 348697
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)C2CCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-13(22)20-18-12-21(19(23)15-5-3-4-6-15)11-17(18)14-7-9-16(24-2)10-8-14/h7-10,15,17-18H,3-6,11-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: JDUDYTXDRKVSNK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-cyclopentanecarbonyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-cyclopentanecarbonyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(cyclopentylcarbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5929365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5115178
• LogD (pH = 7.4): 1.5115182
• Log P: 1.5115182
• Molar Refractivity: 91.7953 cm^3
• Polarizability: 35.90587 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.5
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4