(1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 824411
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: n1c(csc1CCNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c18-14-7-6-13(10-14)17(21)19-9-8-16-20-15(11-22-16)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10,18H2,(H,19,21)/t13-,14+/m0/s1
• InChIKey: SOLVBKRBTVAZGA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9293053
• LogD (pH = 7.4): -0.5249946
• Log P: 2.0952418
• Molar Refractivity: 87.9024 cm^3
• Polarizability: 35.793365 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -2.95
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5