N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 450814
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-3-6-16-11-22(13-19(16)20-14(2)23)12-17-10-9-15-7-4-5-8-18(15)21-17/h4-5,7-10,16,19H,3,6,11-13H2,1-2H3,(H,20,23)/t16-,19-/m1/s1
• InChIKey: NMWFNDXVZDDHND-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(2-quinolinylmethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.850722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23955448
• LogD (pH = 7.4): 1.9644265
• Log P: 2.4922948
• Molar Refractivity: 91.5784 cm^3
• Polarizability: 37.40783 Å^3
• Polar Surface Area: 45.23 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: 2.06
• LOG S: -3.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5