(2S)-2-amino-N-[2-(dimethylamino)ethyl]-3-phenyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 576260
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)[C@H](Cc1ccccc1)N
• Canonical SMILES: CN(CCN(C(=O)[C@H](Cc1ccccc1)N)Cc1cscc1)C
• InChI: InChI=1S/C18H25N3OS/c1-20(2)9-10-21(13-16-8-11-23-14-16)18(22)17(19)12-15-6-4-3-5-7-15/h3-8,11,14,17H,9-10,12-13,19H2,1-2H3/t17-/m0/s1
• InChIKey: CGISQABFXMVQQK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[2-(dimethylamino)ethyl]-3-phenyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[2-(dimethylamino)ethyl]-3-phenyl-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: (2S)-2-amino-N-[2-(dimethylamino)ethyl]-3-phenyl-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0037398
• LogD (pH = 7.4): 0.4456198
• Log P: 2.241584
• Molar Refractivity: 96.4694 cm^3
• Polarizability: 37.564842 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8