(3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase ID: 793552
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H19N3OS/c1-10-15(21-11(2)18-10)16(20)19-8-13(14(17)9-19)12-6-4-3-5-7-12/h3-7,13-14H,8-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YFMCJNIYJYBWEZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8205674
• LogD (pH = 7.4): -0.49917528
• Log P: 1.0812509
• Molar Refractivity: 83.9823 cm^3
• Polarizability: 32.230965 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.08
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2