(2S,4R)-4-amino-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 587280
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)c1ccc2c(c1)OCO2)N)CC
• InChI: InChI=1S/C21H32N4O3/c1-3-23(4-2)21(26)18-11-15(22)13-25(18)16-7-9-24(10-8-16)17-5-6-19-20(12-17)28-14-27-19/h5-6,12,15-16,18H,3-4,7-11,13-14,22H2,1-2H3/t15-,18+/m1/s1
• InChIKey: HVNJPAROUXQZMW-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8575048
• LogD (pH = 7.4): -1.0823295
• Log P: 0.92651236
• Molar Refractivity: 109.1637 cm^3
• Polarizability: 42.52091 Å^3
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.7
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 5