2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 713040
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-23(2)19-13-24(12-18(19)16-5-7-17(26-3)8-6-16)22(25)11-15-4-9-20-21(10-15)28-14-27-20/h4-10,18-19H,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: YSHSOBKGWZIVJB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5808772
• LogD (pH = 7.4): 1.169855
• Log P: 2.2969398
• Molar Refractivity: 106.3084 cm^3
• Polarizability: 41.63826 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.61
• LOG S: -4.22
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5