(1S,3R)-N1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 498623
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: c1(nc(cs1)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C)N(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1csc(n1)N(C)C)C
• InChI: InChI=1S/C18H30N4O2S/c1-17(2)13(14(23)21(4)5)8-9-18(17,3)15(24)19-10-12-11-25-16(20-12)22(6)7/h11,13H,8-10H2,1-7H3,(H,19,24)/t13-,18+/m0/s1
• InChIKey: FOCMIHFSAXHYSU-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1251721
• LogD (pH = 7.4): 2.1255822
• Log P: 2.1255875
• Molar Refractivity: 100.5447 cm^3
• Polarizability: 38.57574 Å^3
• Polar Surface Area: 65.54 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: 0.36
• LOG S: -2.18
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5