2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 470625
• Molecular Formular: C19H24ClNO4
• Molecular Mass: 365.85116
• Monoisotopic Mass: 365.13938593
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H24ClNO4/c1-12-10-21(11-19(12,23)14-3-2-4-14)18(22)8-13-7-16-17(9-15(13)20)25-6-5-24-16/h7,9,12,14,23H,2-6,8,10-11H2,1H3/t12-,19+/m1/s1
• InChIKey: LMBHGSBNMGWVPK-BLVKFPJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2549188
• LogD (pH = 7.4): 2.2549188
• Log P: 2.2549188
• Molar Refractivity: 94.4513 cm^3
• Polarizability: 37.177395 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3