1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 615219
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-10(2)13-8-21(9-14(13)19-17(23)20(5)6)16(22)7-15-11(3)18-12(4)24-15/h10,13-14H,7-9H2,1-6H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: DDLIGRIEEQWUAA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58997303
• LogD (pH = 7.4): 0.59182954
• Log P: 0.5918533
• Molar Refractivity: 95.0022 cm^3
• Polarizability: 36.586754 Å^3
• Polar Surface Area: 65.54 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: 1.84
• LOG S: -3.34
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4