3-[(3R,4S)-3-[2-(4-methylphenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 313864
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)N)C(C)C)NC(=O)COc1ccc(cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)COc1ccc(cc1)C)CCC(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-10-22(9-8-18(20)23)11-17(16)21-19(24)12-25-15-6-4-14(3)5-7-15/h4-7,13,16-17H,8-12H2,1-3H3,(H2,20,23)(H,21,24)/t16-,17+/m1/s1
• InChIKey: HJLJGRLWFMJNOC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-[2-(4-methylphenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-3-isopropyl-4-[2-(4-methylphenoxy)acetamido]pyrrolidin-1-yl]propanamide
• Synonyms: 3-((3S*,4R*)-3-isopropyl-4-{[(4-methylphenoxy)acetyl]amino}-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8959463
• LogD (pH = 7.4): -0.3068148
• Log P: 1.3095238
• Molar Refractivity: 97.1238 cm^3
• Polarizability: 38.08526 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.96
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8