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

• ChemBase ID: 699594
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@@H]1([C@@H](CN(C1)CCOc1c(CC)cccc1)C(C)C)NC(=O)C
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-5-16-8-6-7-9-19(16)23-11-10-21-12-17(14(2)3)18(13-21)20-15(4)22/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: DLZGLCXBWJCKQM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015177618
• LogD (pH = 7.4): 1.704573
• Log P: 2.973185
• Molar Refractivity: 93.7087 cm^3
• Polarizability: 36.87926 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7