3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]urea

• ChemBase ID: 496983
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1ccsc1)C
• InChI: InChI=1S/C16H25N3O2S/c1-11(2)13-8-19(9-14(13)17-16(21)18(3)4)15(20)7-12-5-6-22-10-12/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,17,21)/t13-,14+/m0/s1
• InChIKey: BDWXWKCWNZICAY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(3-thienylacetyl)-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.326628
• LogD (pH = 7.4): 1.3266281
• Log P: 1.3266282
• Molar Refractivity: 88.0833 cm^3
• Polarizability: 33.92566 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -3.41
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4