4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 784086
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4OS/c1-9(2)10-6-18(7-12(10)17(4)5)13(19)11-8-20-14(15-3)16-11/h8-10,12H,6-7H2,1-5H3,(H,15,16)/t10-,12+/m1/s1
• InChIKey: IZCQXPCWHVLMHD-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5829073
• LogD (pH = 7.4): -0.02244987
• Log P: 1.6506672
• Molar Refractivity: 83.585 cm^3
• Polarizability: 31.315523 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.19
• LOG S: -2.51
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4