N-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 758665
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COc1ccc2c(c1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)cccc2
• InChI: InChI=1S/C21H28N2O2/c1-14(2)18-11-23(13-20(18)22-15(3)24)12-19-17-8-6-5-7-16(17)9-10-21(19)25-4/h5-10,14,18,20H,11-13H2,1-4H3,(H,22,24)/t18-,20+/m0/s1
• InChIKey: KURZYTHNFDBRLN-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(2-methoxy-1-naphthyl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.909347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27609232
• LogD (pH = 7.4): 1.3148891
• Log P: 2.927424
• Molar Refractivity: 101.0403 cm^3
• Polarizability: 40.811108 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: 3.16
• LOG S: -4.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5