(2S,4R)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 685871
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1(c(sc2c1cccc2)C)CN1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c(C)sc2c1cccc2)N)CC
• InChI: InChI=1S/C19H27N3OS/c1-4-21(5-2)19(23)17-10-14(20)11-22(17)12-16-13(3)24-18-9-7-6-8-15(16)18/h6-9,14,17H,4-5,10-12,20H2,1-3H3/t14-,17+/m1/s1
• InChIKey: SBRJXMQXYGEVMG-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(2-methyl-1-benzothien-3-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1473223
• LogD (pH = 7.4): 0.6231072
• Log P: 2.6317112
• Molar Refractivity: 100.4562 cm^3
• Polarizability: 40.21409 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.71
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5