{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 698017
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CNC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CNC(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-19(2)14-10-20(15(21)8-18-16(17)22)9-13(14)11-4-6-12(23-3)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H3,17,18,22)/t13-,14+/m0/s1
• InChIKey: NOHKGJYKJXNSFC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4772592
• LogD (pH = 7.4): -1.7265229
• Log P: -0.59946233
• Molar Refractivity: 87.2998 cm^3
• Polarizability: 33.789623 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.62
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5