N-ethyl-2-[(3R,4S)-3-methanesulfonamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 357160
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CC(=O)NCC)c1ccc(cc1)OC)C
• Canonical SMILES: CCNC(=O)CN1C[C@@H]([C@H](C1)c1ccc(cc1)OC)NS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-4-17-16(20)11-19-9-14(15(10-19)18-24(3,21)22)12-5-7-13(23-2)8-6-12/h5-8,14-15,18H,4,9-11H2,1-3H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: XQSTUISFAYAJQH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(3R,4S)-3-methanesulfonamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-ethyl-2-[(3R,4S)-3-methanesulfonamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-ethyl-2-{(3S*,4R*)-3-(4-methoxyphenyl)-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.276835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4855522
• LogD (pH = 7.4): -0.6704498
• Log P: -0.6377461
• Molar Refractivity: 92.076 cm^3
• Polarizability: 36.77279 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.48
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6