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

• ChemBase ID: 445710
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16(22)18-8-15(21)20-9-13(14(17)10-20)11-5-4-6-12(7-11)23-3/h4-7,13-14H,8-10,17H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XXRNGPYOLHIMCV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.863807
• LogD (pH = 7.4): -2.5281305
• Log P: -0.9677385
• Molar Refractivity: 87.0239 cm^3
• Polarizability: 33.78965 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.86
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4