N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2H-1,3-benzodioxol-5-yloxy)acetamide

• ChemBase ID: 453395
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COc1cc2c(OCO2)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O5/c1-11(21)20-7-14(12-2-3-12)15(8-20)19-18(22)9-23-13-4-5-16-17(6-13)25-10-24-16/h4-6,12,14-15H,2-3,7-10H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: UBCFCDCGRNLHAM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2H-1,3-benzodioxol-5-yloxy)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2H-1,3-benzodioxol-5-yloxy)acetamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-(1,3-benzodioxol-5-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27445084
• LogD (pH = 7.4): 0.27445066
• Log P: 0.27445093
• Molar Refractivity: 87.7123 cm^3
• Polarizability: 34.756245 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.88
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5