2-[(3S,4R)-3-propyl-4-(1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 415164
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)ncsc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cscn1)CC(=O)O
• InChI: InChI=1S/C13H19N3O3S/c1-2-3-9-4-16(6-12(17)18)5-10(9)15-13(19)11-7-20-8-14-11/h7-10H,2-6H2,1H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1
• InChIKey: ITOCCVBGOOGVFI-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-propyl-4-(1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-propyl-4-(1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid
• Synonyms: {(3S*,4R*)-3-propyl-4-[(1,3-thiazol-4-ylcarbonyl)amino]-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4529934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8216237
• LogD (pH = 7.4): -1.834494
• Log P: -1.8215786
• Molar Refractivity: 75.1582 cm^3
• Polarizability: 28.940742 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -4.59
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6