(3R,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase ID: 440841
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H18N4O2S/c1-23-12-4-2-3-11(7-12)13-8-21(9-14(13)18)16(22)15-10-20-5-6-24-17(20)19-15/h2-7,10,13-14H,8-9,18H2,1H3/t13-,14+/m1/s1
• InChIKey: VOCGJZRVXPBSJV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8122315
• LogD (pH = 7.4): -0.47627434
• Log P: 1.0837678
• Molar Refractivity: 103.5032 cm^3
• Polarizability: 35.11401 Å^3
• Polar Surface Area: 72.86 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: 1.84
• LOG S: -3.27
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3