(3R,4R)-3-cyclopropyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol

• ChemBase ID: 662326
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-10-6-18(9-15(10,20)11-4-5-11)14(19)12-8-21-13(16-12)7-17(2)3/h8,10-11,20H,4-7,9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: IELJVXQWHVSRBC-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0066213035
• LogD (pH = 7.4): 0.74561363
• Log P: 0.772214
• Molar Refractivity: 82.7428 cm^3
• Polarizability: 31.935246 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.4
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4