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

• ChemBase ID: 616719
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)CC=C(C)C)c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC=C(C)C
• InChI: InChI=1S/C18H26N2O2/c1-13(2)9-10-20-11-17(18(12-20)19-14(3)21)15-5-7-16(22-4)8-6-15/h5-9,17-18H,10-12H2,1-4H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: OKSBRSCUAHYFHB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(3-methyl-2-buten-1-yl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.819405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61841255
• LogD (pH = 7.4): 1.1550837
• Log P: 1.9769365
• Molar Refractivity: 90.0411 cm^3
• Polarizability: 34.871204 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.73
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5