(2S,4R)-4-amino-N,N-diethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 779610
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)c2c(c1)OCO2)N)CC
• InChI: InChI=1S/C18H27N3O4/c1-4-20(5-2)18(22)14-8-13(19)10-21(14)9-12-6-15(23-3)17-16(7-12)24-11-25-17/h6-7,13-14H,4-5,8-11,19H2,1-3H3/t13-,14+/m1/s1
• InChIKey: XWMNOOYRBXKEBM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4491248
• LogD (pH = 7.4): -1.3628411
• Log P: 0.57538784
• Molar Refractivity: 94.2899 cm^3
• Polarizability: 37.27118 Å^3
• Polar Surface Area: 77.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.1
• Polar Surface Area: 77.26 Å^2
• Rotatable Bonds: 6