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

• ChemBase ID: 844996
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-6-14-9-13(7-8-19-14)17(23)22-10-15(12(2)3)16(11-22)20-18(24)21(4)5/h7-9,12,15-16H,6,10-11H2,1-5H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: SWHLMUWHVOVBQO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(2-ethylisonicotinoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1702081
• LogD (pH = 7.4): 1.1801263
• Log P: 1.1802545
• Molar Refractivity: 93.9876 cm^3
• Polarizability: 35.90989 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: 1.22
• LOG S: -2.67
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4