(3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase ID: 820754
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H22N2O5/c1-25-15-5-3-14(4-6-15)20(24)22-10-16(17(23)11-22)21-9-13-2-7-18-19(8-13)27-12-26-18/h2-8,16-17,21,23H,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: MHTHIZMHEIPUAB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172001
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2508364
• LogD (pH = 7.4): 0.47641444
• Log P: 1.3547773
• Molar Refractivity: 98.1606 cm^3
• Polarizability: 38.38338 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -2.96
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5