(3R,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 328733
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)C(C)C)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C12H19N3OS/c1-7(2)9-5-15(6-10(9)13)12(16)11-4-14-8(3)17-11/h4,7,9-10H,5-6,13H2,1-3H3/t9-,10+/m1/s1
• InChIKey: RKWMCAAQJWTNBW-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.431502
• LogD (pH = 7.4): -1.4273554
• Log P: 0.5476645
• Molar Refractivity: 68.4454 cm^3
• Polarizability: 26.425386 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: -0.09
• LOG S: -2.28
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2