methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate

• ChemBase ID: 857563
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1[C@H](C(=O)NCCc2ccc(cc2)OC)C[C@@H](NC(=O)OC)C1
• Canonical SMILES: COC(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O4/c1-22-13-5-3-11(4-6-13)7-8-17-15(20)14-9-12(10-18-14)19-16(21)23-2/h3-6,12,14,18H,7-10H2,1-2H3,(H,17,20)(H,19,21)/t12-,14+/m1/s1
• InChIKey: NXTKSTKDCPFXSE-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate
• Synonyms: methyl [(3R,5S)-5-({[2-(4-methoxyphenyl)ethyl]amino}carbonyl)pyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3612585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6693382
• LogD (pH = 7.4): -1.1827376
• Log P: 0.35861343
• Molar Refractivity: 84.6568 cm^3
• Polarizability: 33.359097 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.19
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7