(2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 513452
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c2c1cccc2)OC)N)CC
• InChI: InChI=1S/C21H29N3O2/c1-4-23(5-2)21(25)19-12-16(22)14-24(19)13-15-10-11-20(26-3)18-9-7-6-8-17(15)18/h6-11,16,19H,4-5,12-14,22H2,1-3H3/t16-,19-/m0/s1
• InChIKey: PHAASPILDCENED-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxy-1-naphthyl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.55937
• LogD (pH = 7.4): -0.027446007
• Log P: 1.9416312
• Molar Refractivity: 104.9732 cm^3
• Polarizability: 42.33556 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6