(3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 688111
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O3S/c1-7-12(20-8(2)15-7)13(17)16-5-10(9-3-4-9)11(6-16)14(18)19/h9-11H,3-6H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: QIQAQBLJNVHJRD-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.367884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43101063
• LogD (pH = 7.4): -2.1813319
• Log P: 0.73418945
• Molar Refractivity: 74.4004 cm^3
• Polarizability: 28.376694 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -2.86
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3