1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 615590
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-11(2)13-9-22(10-14(13)19-18(24)21(3)4)17(23)12-7-8-15(25-5)20-16(12)26-6/h7-8,11,13-14H,9-10H2,1-6H3,(H,19,24)/t13-,14+/m0/s1
• InChIKey: CSGXPGRNLHMKAA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.521964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2219176
• LogD (pH = 7.4): 1.2219208
• Log P: 1.221921
• Molar Refractivity: 98.3226 cm^3
• Polarizability: 37.400932 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.88
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5