1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 376719
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c1-12-2-5-16(25-12)14-9-21(10-15(14)20)19(22)7-4-13-3-6-17-18(8-13)24-11-23-17/h2-3,5-6,8,14-15H,4,7,9-11,20H2,1H3/t14-,15-/m0/s1
• InChIKey: DFJXMXDDLBHNEZ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3770216
• LogD (pH = 7.4): 0.09297449
• Log P: 1.448531
• Molar Refractivity: 91.7107 cm^3
• Polarizability: 35.927284 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.79
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4