4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 613710
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H18N4OS/c1-14-12-15-10(6-18-12)11(17)16-4-8(7-2-3-7)9(13)5-16/h6-9H,2-5,13H2,1H3,(H,14,15)/t8-,9+/m1/s1
• InChIKey: KWFLYPQECTZKTA-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6076658
• LogD (pH = 7.4): -1.603138
• Log P: 0.37131295
• Molar Refractivity: 71.7135 cm^3
• Polarizability: 26.931555 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.13
• LOG S: -1.49
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3