N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 463619
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-7-21-12(4)8-15(13(21)5)18(23)20-9-16(11(2)3)17(10-20)19-14(6)22/h8,11,16-17H,7,9-10H2,1-6H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: WRUPIRIQBFNERF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.899851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5117048
• LogD (pH = 7.4): 1.511705
• Log P: 1.511705
• Molar Refractivity: 93.1595 cm^3
• Polarizability: 35.05943 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.08
• LOG S: -2.45
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4