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

• ChemBase ID: 736144
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)Cc2nccnc2)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)Cc1nccnc1)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)13-9-21(10-14(13)19-16(23)20(3)4)15(22)7-12-8-17-5-6-18-12/h5-6,8,11,13-14H,7,9-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: BSESWHCEWLGVEO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.503312
• LogD (pH = 7.4): -0.5033084
• Log P: -0.50330836
• Molar Refractivity: 86.2917 cm^3
• Polarizability: 33.485394 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.83
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4