(2S)-N-(3-methanesulfonamido-4-methoxyphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 690320
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2[C@H](COC)CCC2)ccc1OC)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC
• InChI: InChI=1S/C15H23N3O5S/c1-22-10-12-5-4-8-18(12)15(19)16-11-6-7-14(23-2)13(9-11)17-24(3,20)21/h6-7,9,12,17H,4-5,8,10H2,1-3H3,(H,16,19)/t12-/m0/s1
• InChIKey: WHINNRQMTYYLAO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methanesulfonamido-4-methoxyphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(3-methanesulfonamido-4-methoxyphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4935274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.045063797
• LogD (pH = 7.4): -0.25975874
• Log P: -0.041180275
• Molar Refractivity: 90.7922 cm^3
• Polarizability: 35.280968 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.16
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5