(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1,3-dicarboxamide

• ChemBase ID: 753379
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: C1([C@@](C(=O)NCc2nc(sc2)C(C)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1csc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-12(2)15-21-13(11-25-15)10-20-17(24)19(5)9-8-14(18(19,3)4)16(23)22(6)7/h11-12,14H,8-10H2,1-7H3,(H,20,24)/t14-,19+/m0/s1
• InChIKey: PSYIFYALJOWLMO-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1S,3R)-N1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~1~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6992774
• LogD (pH = 7.4): 2.6998727
• Log P: 2.6998806
• Molar Refractivity: 100.2849 cm^3
• Polarizability: 39.187935 Å^3
• Polar Surface Area: 62.3 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: 1.8
• LOG S: -3.4
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5